2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate

C83H102O24 — CID 160617733

About 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate

2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate (PubChem CID 160617733) has the molecular formula C83H102O24 and a molecular weight of 1483.70 g/mol. Its IUPAC name is 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate.

Molecular Properties

• Compound Name: 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate
• PubChem CID: 160617733
• Molecular Formula: C83H102O24
• Molecular Weight: 1483.70 g/mol
• Exact Mass: 1482.68
• IUPAC Name: 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate
• SMILES: CC1(C)Oc2cc(CC(=O)O)cc(O)c2[C@@H]2CC(=O)CCC21.CCCCOC(=O)Cc1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)C[C@@H]21.COC(=O)Cc1cc(O)c([C@@H]2CC(=O)[C@@H]3C[C@H]2C3(C)C)c(O)c1.COC(=O)Cc1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)C[C@@H]21.COC(=O)Cc1cc(O)cc(O)c1
• InChI: InChI=1S/C21H28O5.2C18H22O5.C17H20O5.C9H10O4/c1-4-5-8-25-19(24)11-13-9-17(23)20-15-12-14(22)6-7-16(15)21(2,3)26-18(20)10-13;1-18(2)11-8-12(18)13(19)7-10(11)17-14(20)4-9(5-15(17)21)6-16(22)23-3;1-18(2)13-5-4-11(19)9-12(13)17-14(20)6-10(7-15(17)23-18)8-16(21)22-3;1-17(2)12-4-3-10(18)8-11(12)16-13(19)5-9(7-15(20)21)6-14(16)22-17;1-13-9(12)4-6-2-7(10)5-8(11)3-6/h9-10,15-16,23H,4-8,11-12H2,1-3H3;4-5,10-12,20-21H,6-8H2,1-3H3;6-7,12-13,20H,4-5,8-9H2,1-3H3;5-6,11-12,19H,3-4,7-8H2,1-2H3,(H,20,21);2-3,5,10-11H,4H2,1H3/t15-,16?;10-,11-,12+;12-,13?;11-,12?;/m1111./s1
• InChIKey: RGHOHHMPBLJUMT-HDGZOSMSSA-N
• XLogP: 12.62
• TPSA: 380.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1483.70
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate?

The IUPAC name of 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate (CID 160617733) is 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate.

What is the SMILES notation for 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate?

The canonical SMILES for 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate is CC1(C)Oc2cc(CC(=O)O)cc(O)c2[C@@H]2CC(=O)CCC21.CCCCOC(=O)Cc1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)C[C@@H]21.COC(=O)Cc1cc(O)c([C@@H]2CC(=O)[C@@H]3C[C@H]2C3(C)C)c(O)c1.COC(=O)Cc1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)C[C@@H]21.COC(=O)Cc1cc(O)cc(O)c1.

What is the InChIKey of 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate?

The InChIKey is RGHOHHMPBLJUMT-HDGZOSMSSA-N. The full InChI is InChI=1S/C21H28O5.2C18H22O5.C17H20O5.C9H10O4/c1-4-5-8-25-19(24)11-13-9-17(23)20-15-12-14(22)6-7-16(15)21(2,3)26-18(20)10-13;1-18(2)11-8-12(18)13(19)7-10(11)17-14(20)4-9(5-15(17)21)6-16(22)23-3;1-18(2)13-5-4-11(19)9-12(13)17-14(20)6-10(7-15(17)23-18)8-16(21)22-3;1-17(2)12-4-3-10(18)8-11(12)16-13(19)5-9(7-15(20)21)6-14(16)22-17;1-13-9(12)4-6-2-7(10)5-8(11)3-6/h9-10,15-16,23H,4-8,11-12H2,1-3H3;4-5,10-12,20-21H,6-8H2,1-3H3;6-7,12-13,20H,4-5,8-9H2,1-3H3;5-6,11-12,19H,3-4,7-8H2,1-2H3,(H,20,21);2-3,5,10-11H,4H2,1H3/t15-,16?;10-,11-,12+;12-,13?;11-,12?;/m1111./s1.

What are the key properties of 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate?

2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate has a molecular weight of 1483.70 g/mol, XLogP of 12.62, 14 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetic acid;butyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-[(10aR)-1-hydroxy-6,6-dimethyl-9-oxo-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-3-yl]acetate;methyl 2-(3,5-dihydroxyphenyl)acetate;methyl 2-[4-[(1R,2R,5R)-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]-3,5-dihydroxyphenyl]acetate is sourced from PubChem (CID 160617733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).