[(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate

C29H44O7 — CID 10346026

IUPAC[(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate
SMILESC=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OCCCC)CC23C(=C[C@H](OC)C[C@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C29H44O7/c1-9-11-14-33-24-17-29-23(26(34-20(5)30)36-27(29)35-21(6)31)15-22(32-8)16-25(29)28(7,19(24)4)13-12-18(3)10-2/h10,12,15,19,22,24-27H,2,9,11,13-14,16-17H2,1,3-8H3/b18-12-/t19-,22+,24+,25+,26+,27-,28-,29?/m1/s1
InChIKeyQKMAUFVQQWQVIL-PUKFAUCTSA-N
MW504.66 g/mol
LogP5.50
Rot. Bonds10

About [(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate

[(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate (PubChem CID 10346026) has the molecular formula C29H44O7 and a molecular weight of 504.66 g/mol. Its IUPAC name is [(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate
PubChem CID10346026
Molecular FormulaC29H44O7
Molecular Weight504.66 g/mol
Exact Mass504.31
IUPAC Name[(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate
SMILESC=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OCCCC)CC23C(=C[C@H](OC)C[C@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C29H44O7/c1-9-11-14-33-24-17-29-23(26(34-20(5)30)36-27(29)35-21(6)31)15-22(32-8)16-25(29)28(7,19(24)4)13-12-18(3)10-2/h10,12,15,19,22,24-27H,2,9,11,13-14,16-17H2,1,3-8H3/b18-12-/t19-,22+,24+,25+,26+,27-,28-,29?/m1/s1
InChIKeyQKMAUFVQQWQVIL-PUKFAUCTSA-N
XLogP5.50
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate?
The IUPAC name of [(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate (CID 10346026) is [(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate.
What is the SMILES notation for [(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate?
The canonical SMILES for [(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate is C=C/C(C)=C\C[C@]1(C)[C@H](C)[C@@H](OCCCC)CC23C(=C[C@H](OC)C[C@H]21)[C@@H](OC(C)=O)O[C@H]3OC(C)=O.
What is the InChIKey of [(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate?
The InChIKey is QKMAUFVQQWQVIL-PUKFAUCTSA-N. The full InChI is InChI=1S/C29H44O7/c1-9-11-14-33-24-17-29-23(26(34-20(5)30)36-27(29)35-21(6)31)15-22(32-8)16-25(29)28(7,19(24)4)13-12-18(3)10-2/h10,12,15,19,22,24-27H,2,9,11,13-14,16-17H2,1,3-8H3/b18-12-/t19-,22+,24+,25+,26+,27-,28-,29?/m1/s1.
What are the key properties of [(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate?
[(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate has a molecular weight of 504.66 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R,6aS,7S,8S,9S)-1-acetyloxy-9-butoxy-5-methoxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate is sourced from PubChem (CID 10346026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).