[(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate

C30H44O7 — CID 127040424

IUPAC[(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate
SMILESC=CC(=C)CC[C@]1(C)[C@H](C)CC[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O
InChIInChI=1S/C30H44O7/c1-8-11-25(32)35-22-17-23-27(36-26(33)12-9-2)37-28(34-21(6)31)30(23)16-14-20(5)29(7,24(30)18-22)15-13-19(4)10-3/h10,17,20,22,24,27-28H,3-4,8-9,11-16,18H2,1-2,5-7H3/t20-,22+,24+,27+,28-,29-,30-/m1/s1
InChIKeyBHYRXSDHULCRHK-XVOSQQLUSA-N
MW516.68 g/mol
LogP6.18
Rot. Bonds11

About [(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate

[(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate (PubChem CID 127040424) has the molecular formula C30H44O7 and a molecular weight of 516.68 g/mol. Its IUPAC name is [(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate.

Molecular Properties

Compound Name[(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate
PubChem CID127040424
Molecular FormulaC30H44O7
Molecular Weight516.68 g/mol
Exact Mass516.31
IUPAC Name[(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate
SMILESC=CC(=C)CC[C@]1(C)[C@H](C)CC[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O
InChIInChI=1S/C30H44O7/c1-8-11-25(32)35-22-17-23-27(36-26(33)12-9-2)37-28(34-21(6)31)30(23)16-14-20(5)29(7,24(30)18-22)15-13-19(4)10-3/h10,17,20,22,24,27-28H,3-4,8-9,11-16,18H2,1-2,5-7H3/t20-,22+,24+,27+,28-,29-,30-/m1/s1
InChIKeyBHYRXSDHULCRHK-XVOSQQLUSA-N
XLogP6.18
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 56.18
H-Bond Donors ≤ 50
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 [(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate?
The IUPAC name of [(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate (CID 127040424) is [(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate.
What is the SMILES notation for [(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate?
The canonical SMILES for [(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate is C=CC(=C)CC[C@]1(C)[C@H](C)CC[C@@]23C(=C[C@H](OC(=O)CCC)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@H]3OC(C)=O.
What is the InChIKey of [(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate?
The InChIKey is BHYRXSDHULCRHK-XVOSQQLUSA-N. The full InChI is InChI=1S/C30H44O7/c1-8-11-25(32)35-22-17-23-27(36-26(33)12-9-2)37-28(34-21(6)31)30(23)16-14-20(5)29(7,24(30)18-22)15-13-19(4)10-3/h10,17,20,22,24,27-28H,3-4,8-9,11-16,18H2,1-2,5-7H3/t20-,22+,24+,27+,28-,29-,30-/m1/s1.
What are the key properties of [(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate?
[(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate has a molecular weight of 516.68 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-3-butanoyloxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] butanoate is sourced from PubChem (CID 127040424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).