[(1S,3R,5S,6aS,7R,8R,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] hexanoate

C30H44O8 — CID 44584133

IUPAC[(1S,3R,5S,6aS,7R,8R,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] hexanoate
SMILESC=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](O)[C@]23C(=C[C@@H](OC(=O)CCCCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C30H44O8/c1-8-10-11-12-26(34)37-22-16-23-27(35-20(5)31)38-28(36-21(6)32)30(23)24(17-22)29(7,14-13-18(3)9-2)19(4)15-25(30)33/h9,13,16,19,22,24-25,27-28,33H,2,8,10-12,14-15,17H2,1,3-7H3/b18-13+/t19-,22-,24+,25+,27+,28-,29-,30+/m1/s1
InChIKeyOWZBTGIYKSYHIP-SLOBBVDQSA-N
MW532.67 g/mol
LogP5.15
Rot. Bonds10

About [(1S,3R,5S,6aS,7R,8R,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] hexanoate

[(1S,3R,5S,6aS,7R,8R,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] hexanoate (PubChem CID 44584133) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is [(1S,3R,5S,6aS,7R,8R,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] hexanoate.

Molecular Properties

Compound Name[(1S,3R,5S,6aS,7R,8R,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] hexanoate
PubChem CID44584133
Molecular FormulaC30H44O8
Molecular Weight532.67 g/mol
Exact Mass532.30
IUPAC Name[(1S,3R,5S,6aS,7R,8R,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] hexanoate
SMILESC=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](O)[C@]23C(=C[C@@H](OC(=O)CCCCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C30H44O8/c1-8-10-11-12-26(34)37-22-16-23-27(35-20(5)31)38-28(36-21(6)32)30(23)24(17-22)29(7,14-13-18(3)9-2)19(4)15-25(30)33/h9,13,16,19,22,24-25,27-28,33H,2,8,10-12,14-15,17H2,1,3-7H3/b18-13+/t19-,22-,24+,25+,27+,28-,29-,30+/m1/s1
InChIKeyOWZBTGIYKSYHIP-SLOBBVDQSA-N
XLogP5.15
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,3R,5S,6aS,7R,8R,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] hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,6aS,7R,8R,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] hexanoate?
The IUPAC name of [(1S,3R,5S,6aS,7R,8R,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] hexanoate (CID 44584133) is [(1S,3R,5S,6aS,7R,8R,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] hexanoate.
What is the SMILES notation for [(1S,3R,5S,6aS,7R,8R,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] hexanoate?
The canonical SMILES for [(1S,3R,5S,6aS,7R,8R,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] hexanoate is C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](O)[C@]23C(=C[C@@H](OC(=O)CCCCC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O.
What is the InChIKey of [(1S,3R,5S,6aS,7R,8R,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] hexanoate?
The InChIKey is OWZBTGIYKSYHIP-SLOBBVDQSA-N. The full InChI is InChI=1S/C30H44O8/c1-8-10-11-12-26(34)37-22-16-23-27(35-20(5)31)38-28(36-21(6)32)30(23)24(17-22)29(7,14-13-18(3)9-2)19(4)15-25(30)33/h9,13,16,19,22,24-25,27-28,33H,2,8,10-12,14-15,17H2,1,3-7H3/b18-13+/t19-,22-,24+,25+,27+,28-,29-,30+/m1/s1.
What are the key properties of [(1S,3R,5S,6aS,7R,8R,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] hexanoate?
[(1S,3R,5S,6aS,7R,8R,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] hexanoate has a molecular weight of 532.67 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,6aS,7R,8R,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] hexanoate is sourced from PubChem (CID 44584133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).