3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol

C92H108Br2ClF8NO25 — CID 158923427

About 3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol

3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol (PubChem CID 158923427) has the molecular formula C92H108Br2ClF8NO25 and a molecular weight of 1975.10 g/mol. Its IUPAC name is 3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol.

Molecular Properties

• Compound Name: 3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol
• PubChem CID: 158923427
• Molecular Formula: C92H108Br2ClF8NO25
• Molecular Weight: 1975.10 g/mol
• Exact Mass: 1971.51
• IUPAC Name: 3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol
• SMILES: C=C(C)[C@H]1C=CC(C)(O)CC1.CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(F)(F)C(=O)OCCCBr)cc1OC2(C)C.CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(F)(F)C(=O)OCCCO[N+](=O)[O-])cc1OC2(C)C.COc1cc(CO)cc(C(=O)C(=O)O)c1.COc1cc(CO)cc(C(F)(F)C(=O)Cl)c1.O=C(OCCCBr)C(F)(F)c1cc(O)cc(O)c1.OCCCc1ccccc1
• InChI: InChI=1S/C21H25BrF2O4.C21H25F2NO7.C11H11BrF2O4.C10H9ClF2O3.C10H10O5.C10H16O.C9H12O/c1-12-5-6-15-14(9-12)18-16(25)10-13(11-17(18)28-20(15,2)3)21(23,24)19(26)27-8-4-7-22;1-12-5-6-15-14(9-12)18-16(25)10-13(11-17(18)31-20(15,2)3)21(22,23)19(26)29-7-4-8-30-24(27)28;12-2-1-3-18-10(17)11(13,14)7-4-8(15)6-9(16)5-7;1-16-8-3-6(5-14)2-7(4-8)10(12,13)9(11)15;1-15-8-3-6(5-11)2-7(4-8)9(12)10(13)14;1-8(2)9-4-6-10(3,11)7-5-9;10-8-4-7-9-5-2-1-3-6-9/h5,10-11,14-15,25H,4,6-9H2,1-3H3;5,10-11,14-15,25H,4,6-9H2,1-3H3;4-6,15-16H,1-3H2;2-4,14H,5H2,1H3;2-4,11H,5H2,1H3,(H,13,14);4,6,9,11H,1,5,7H2,2-3H3;1-3,5-6,10H,4,7-8H2/t2*14-,15-;;;;9-,10?;/m11...0./s1
• InChIKey: JICZESXTGRQZEX-XOZFKLTOSA-N
• XLogP: 18.57
• TPSA: 401.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1975.10
LogP ≤ 5	18.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol?

The IUPAC name of 3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol (CID 158923427) is 3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol.

What is the SMILES notation for 3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol?

The canonical SMILES for 3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol is C=C(C)[C@H]1C=CC(C)(O)CC1.CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(F)(F)C(=O)OCCCBr)cc1OC2(C)C.CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(F)(F)C(=O)OCCCO[N+](=O)[O-])cc1OC2(C)C.COc1cc(CO)cc(C(=O)C(=O)O)c1.COc1cc(CO)cc(C(F)(F)C(=O)Cl)c1.O=C(OCCCBr)C(F)(F)c1cc(O)cc(O)c1.OCCCc1ccccc1.

What is the InChIKey of 3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol?

The InChIKey is JICZESXTGRQZEX-XOZFKLTOSA-N. The full InChI is InChI=1S/C21H25BrF2O4.C21H25F2NO7.C11H11BrF2O4.C10H9ClF2O3.C10H10O5.C10H16O.C9H12O/c1-12-5-6-15-14(9-12)18-16(25)10-13(11-17(18)28-20(15,2)3)21(23,24)19(26)27-8-4-7-22;1-12-5-6-15-14(9-12)18-16(25)10-13(11-17(18)31-20(15,2)3)21(22,23)19(26)29-7-4-8-30-24(27)28;12-2-1-3-18-10(17)11(13,14)7-4-8(15)6-9(16)5-7;1-16-8-3-6(5-14)2-7(4-8)10(12,13)9(11)15;1-15-8-3-6(5-11)2-7(4-8)9(12)10(13)14;1-8(2)9-4-6-10(3,11)7-5-9;10-8-4-7-9-5-2-1-3-6-9/h5,10-11,14-15,25H,4,6-9H2,1-3H3;5,10-11,14-15,25H,4,6-9H2,1-3H3;4-6,15-16H,1-3H2;2-4,14H,5H2,1H3;2-4,11H,5H2,1H3,(H,13,14);4,6,9,11H,1,5,7H2,2-3H3;1-3,5-6,10H,4,7-8H2/t2*14-,15-;;;;9-,10?;/m11...0./s1.

What are the key properties of 3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol?

3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol has a molecular weight of 1975.10 g/mol, XLogP of 18.57, 29 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromopropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-bromopropyl 2-(3,5-dihydroxyphenyl)-2,2-difluoroacetate;2,2-difluoro-2-[3-(hydroxymethyl)-5-methoxyphenyl]acetyl chloride;2-[3-(hydroxymethyl)-5-methoxyphenyl]-2-oxoacetic acid;(4R)-1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol;3-nitrooxypropyl 2-[(6aR,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-yl]-2,2-difluoroacetate;3-phenylpropan-1-ol is sourced from PubChem (CID 158923427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).