methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

C33H54O6 — CID 162886909

IUPACmethyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C(C)C1CCC2(C)C(CC(OC(C)=O)C3C(C(C)(O)CC=CC(C)(C)O)CCC32C)C1(C)CCC(=O)OC
InChIInChI=1S/C33H54O6/c1-21(2)23-12-18-31(7)26(30(23,6)17-14-27(35)38-10)20-25(39-22(3)34)28-24(13-19-32(28,31)8)33(9,37)16-11-15-29(4,5)36/h11,15,23-26,28,36-37H,1,12-14,16-20H2,2-10H3
InChIKeyQCYLSMCCPZUBCM-UHFFFAOYSA-N
MW546.79 g/mol
LogP6.39
Rot. Bonds9

About methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (PubChem CID 162886909) has the molecular formula C33H54O6 and a molecular weight of 546.79 g/mol. Its IUPAC name is methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID162886909
Molecular FormulaC33H54O6
Molecular Weight546.79 g/mol
Exact Mass546.39
IUPAC Namemethyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C(C)C1CCC2(C)C(CC(OC(C)=O)C3C(C(C)(O)CC=CC(C)(C)O)CCC32C)C1(C)CCC(=O)OC
InChIInChI=1S/C33H54O6/c1-21(2)23-12-18-31(7)26(30(23,6)17-14-27(35)38-10)20-25(39-22(3)34)28-24(13-19-32(28,31)8)33(9,37)16-11-15-29(4,5)36/h11,15,23-26,28,36-37H,1,12-14,16-20H2,2-10H3
InChIKeyQCYLSMCCPZUBCM-UHFFFAOYSA-N
XLogP6.39
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The IUPAC name of methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (CID 162886909) is methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.
What is the SMILES notation for methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The canonical SMILES for methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is C=C(C)C1CCC2(C)C(CC(OC(C)=O)C3C(C(C)(O)CC=CC(C)(C)O)CCC32C)C1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The InChIKey is QCYLSMCCPZUBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O6/c1-21(2)23-12-18-31(7)26(30(23,6)17-14-27(35)38-10)20-25(39-22(3)34)28-24(13-19-32(28,31)8)33(9,37)16-11-15-29(4,5)36/h11,15,23-26,28,36-37H,1,12-14,16-20H2,2-10H3.
What are the key properties of methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate has a molecular weight of 546.79 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-acetyloxy-3-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is sourced from PubChem (CID 162886909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).