[(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate

C32H40O7 — CID 162816832

IUPAC[(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate
SMILESC=CC(C)=CC[C@@]1(C)[C@H](C)C[C@@H](O)[C@]23C(=C[C@@H](OC(=O)c4ccccc4)C[C@H]12)[C@H](OC(C)=O)C[C@H]3OC(C)=O
InChIInChI=1S/C32H40O7/c1-7-19(2)13-14-31(6)20(3)15-28(35)32-25(26(37-21(4)33)18-29(32)38-22(5)34)16-24(17-27(31)32)39-30(36)23-11-9-8-10-12-23/h7-13,16,20,24,26-29,35H,1,14-15,17-18H2,2-6H3/t20-,24-,26-,27-,28-,29-,31+,32+/m1/s1
InChIKeyVTISHTZXAFABIG-RUXKCZOSSA-N
MW536.67 g/mol
LogP5.34
Rot. Bonds7

About [(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate

[(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate (PubChem CID 162816832) has the molecular formula C32H40O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is [(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate
PubChem CID162816832
Molecular FormulaC32H40O7
Molecular Weight536.67 g/mol
Exact Mass536.28
IUPAC Name[(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate
SMILESC=CC(C)=CC[C@@]1(C)[C@H](C)C[C@@H](O)[C@]23C(=C[C@@H](OC(=O)c4ccccc4)C[C@H]12)[C@H](OC(C)=O)C[C@H]3OC(C)=O
InChIInChI=1S/C32H40O7/c1-7-19(2)13-14-31(6)20(3)15-28(35)32-25(26(37-21(4)33)18-29(32)38-22(5)34)16-24(17-27(31)32)39-30(36)23-11-9-8-10-12-23/h7-13,16,20,24,26-29,35H,1,14-15,17-18H2,2-6H3/t20-,24-,26-,27-,28-,29-,31+,32+/m1/s1
InChIKeyVTISHTZXAFABIG-RUXKCZOSSA-N
XLogP5.34
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate?
The IUPAC name of [(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate (CID 162816832) is [(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate.
What is the SMILES notation for [(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate?
The canonical SMILES for [(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate is C=CC(C)=CC[C@@]1(C)[C@H](C)C[C@@H](O)[C@]23C(=C[C@@H](OC(=O)c4ccccc4)C[C@H]12)[C@H](OC(C)=O)C[C@H]3OC(C)=O.
What is the InChIKey of [(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate?
The InChIKey is VTISHTZXAFABIG-RUXKCZOSSA-N. The full InChI is InChI=1S/C32H40O7/c1-7-19(2)13-14-31(6)20(3)15-28(35)32-25(26(37-21(4)33)18-29(32)38-22(5)34)16-24(17-27(31)32)39-30(36)23-11-9-8-10-12-23/h7-13,16,20,24,26-29,35H,1,14-15,17-18H2,2-6H3/t20-,24-,26-,27-,28-,29-,31+,32+/m1/s1.
What are the key properties of [(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate?
[(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate has a molecular weight of 536.67 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,6aR,7S,8R,10R,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylpenta-2,4-dienyl)-2,3,5,6,6a,8,9,10-octahydro-1H-cyclopenta[j]naphthalen-5-yl] benzoate is sourced from PubChem (CID 162816832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).