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

C27H40O7 — CID 127042991

IUPAC[(1S,3S,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate
SMILESC=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](OC)[C@@]23C(=C[C@H](OC(=O)CC)C[C@@H]12)[C@@H](OC)O[C@H]3OC(C)=O
InChIInChI=1S/C27H40O7/c1-9-16(3)11-12-26(6)17(4)13-22(30-7)27-20(24(31-8)34-25(27)32-18(5)28)14-19(15-21(26)27)33-23(29)10-2/h9,14,17,19,21-22,24-25H,1,3,10-13,15H2,2,4-8H3/t17-,19+,21+,22+,24+,25-,26-,27-/m1/s1
InChIKeySSGLNIQQJMACGD-FNXRTXNCSA-N
MW476.61 g/mol
LogP4.72
Rot. Bonds9

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

[(1S,3S,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate (PubChem CID 127042991) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is [(1S,3S,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate.

Molecular Properties

Compound Name[(1S,3S,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate
PubChem CID127042991
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name[(1S,3S,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate
SMILESC=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](OC)[C@@]23C(=C[C@H](OC(=O)CC)C[C@@H]12)[C@@H](OC)O[C@H]3OC(C)=O
InChIInChI=1S/C27H40O7/c1-9-16(3)11-12-26(6)17(4)13-22(30-7)27-20(24(31-8)34-25(27)32-18(5)28)14-19(15-21(26)27)33-23(29)10-2/h9,14,17,19,21-22,24-25H,1,3,10-13,15H2,2,4-8H3/t17-,19+,21+,22+,24+,25-,26-,27-/m1/s1
InChIKeySSGLNIQQJMACGD-FNXRTXNCSA-N
XLogP4.72
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate?
The IUPAC name of [(1S,3S,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate (CID 127042991) is [(1S,3S,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate.
What is the SMILES notation for [(1S,3S,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate?
The canonical SMILES for [(1S,3S,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate is C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](OC)[C@@]23C(=C[C@H](OC(=O)CC)C[C@@H]12)[C@@H](OC)O[C@H]3OC(C)=O.
What is the InChIKey of [(1S,3S,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate?
The InChIKey is SSGLNIQQJMACGD-FNXRTXNCSA-N. The full InChI is InChI=1S/C27H40O7/c1-9-16(3)11-12-26(6)17(4)13-22(30-7)27-20(24(31-8)34-25(27)32-18(5)28)14-19(15-21(26)27)33-23(29)10-2/h9,14,17,19,21-22,24-25H,1,3,10-13,15H2,2,4-8H3/t17-,19+,21+,22+,24+,25-,26-,27-/m1/s1.
What are the key properties of [(1S,3S,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate?
[(1S,3S,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate has a molecular weight of 476.61 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,6aS,7R,8R,10S,10aS)-1-acetyloxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate is sourced from PubChem (CID 127042991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).