[(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate

C31H38O8 — CID 163193593

IUPAC[(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate
SMILESC=C/C(C)=C/C[C@@]1(C)[C@H]2C[C@H](OC(=O)c3ccccc3)C=C3[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@@H](O)C[C@@H]1C
InChIInChI=1S/C31H38O8/c1-7-18(2)13-14-30(6)19(3)15-26(34)31-24(28(36-20(4)32)39-29(31)37-21(5)33)16-23(17-25(30)31)38-27(35)22-11-9-8-10-12-22/h7-13,16,19,23,25-26,28-29,34H,1,14-15,17H2,2-6H3/b18-13+/t19-,23+,25+,26-,28-,29-,30+,31-/m0/s1
InChIKeyVTZWGFLNNUDMPY-HACPLIHYSA-N
MW538.64 g/mol
LogP4.88
Rot. Bonds7

About [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate

[(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate (PubChem CID 163193593) has the molecular formula C31H38O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate.

Molecular Properties

Compound Name[(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate
PubChem CID163193593
Molecular FormulaC31H38O8
Molecular Weight538.64 g/mol
Exact Mass538.26
IUPAC Name[(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate
SMILESC=C/C(C)=C/C[C@@]1(C)[C@H]2C[C@H](OC(=O)c3ccccc3)C=C3[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@@H](O)C[C@@H]1C
InChIInChI=1S/C31H38O8/c1-7-18(2)13-14-30(6)19(3)15-26(34)31-24(28(36-20(4)32)39-29(31)37-21(5)33)16-23(17-25(30)31)38-27(35)22-11-9-8-10-12-22/h7-13,16,19,23,25-26,28-29,34H,1,14-15,17H2,2-6H3/b18-13+/t19-,23+,25+,26-,28-,29-,30+,31-/m0/s1
InChIKeyVTZWGFLNNUDMPY-HACPLIHYSA-N
XLogP4.88
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate?
The IUPAC name of [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate (CID 163193593) is [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate.
What is the SMILES notation for [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate?
The canonical SMILES for [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate is C=C/C(C)=C/C[C@@]1(C)[C@H]2C[C@H](OC(=O)c3ccccc3)C=C3[C@@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@@H](O)C[C@@H]1C.
What is the InChIKey of [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate?
The InChIKey is VTZWGFLNNUDMPY-HACPLIHYSA-N. The full InChI is InChI=1S/C31H38O8/c1-7-18(2)13-14-30(6)19(3)15-26(34)31-24(28(36-20(4)32)39-29(31)37-21(5)33)16-23(17-25(30)31)38-27(35)22-11-9-8-10-12-22/h7-13,16,19,23,25-26,28-29,34H,1,14-15,17H2,2-6H3/b18-13+/t19-,23+,25+,26-,28-,29-,30+,31-/m0/s1.
What are the key properties of [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate?
[(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate has a molecular weight of 538.64 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,6aR,7R,8S,10S,10aR)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] benzoate is sourced from PubChem (CID 163193593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).