[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate

C33H40O10 — CID 10371296

IUPAC[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate
SMILESC=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC(=O)c2ccc(O)cc2)[C@@]23C(=C[C@H](OC(C)=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C33H40O10/c1-8-18(2)13-14-32(7)19(3)15-28(42-29(38)23-9-11-24(37)12-10-23)33-26(16-25(17-27(32)33)39-20(4)34)30(40-21(5)35)43-31(33)41-22(6)36/h8-13,16,19,25,27-28,30-31,37H,1,14-15,17H2,2-7H3/b18-13+/t19-,25+,27+,28+,30+,31-,32-,33-/m1/s1
InChIKeyNVVFTAMNEDAOEH-MYSRHRGASA-N
MW596.67 g/mol
LogP5.16
Rot. Bonds8

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

[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate (PubChem CID 10371296) has the molecular formula C33H40O10 and a molecular weight of 596.67 g/mol. Its IUPAC name is [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate
PubChem CID10371296
Molecular FormulaC33H40O10
Molecular Weight596.67 g/mol
Exact Mass596.26
IUPAC Name[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate
SMILESC=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC(=O)c2ccc(O)cc2)[C@@]23C(=C[C@H](OC(C)=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C33H40O10/c1-8-18(2)13-14-32(7)19(3)15-28(42-29(38)23-9-11-24(37)12-10-23)33-26(16-25(17-27(32)33)39-20(4)34)30(40-21(5)35)43-31(33)41-22(6)36/h8-13,16,19,25,27-28,30-31,37H,1,14-15,17H2,2-7H3/b18-13+/t19-,25+,27+,28+,30+,31-,32-,33-/m1/s1
InChIKeyNVVFTAMNEDAOEH-MYSRHRGASA-N
XLogP5.16
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate?
The IUPAC name of [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate (CID 10371296) is [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate?
The canonical SMILES for [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate is C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC(=O)c2ccc(O)cc2)[C@@]23C(=C[C@H](OC(C)=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O.
What is the InChIKey of [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate?
The InChIKey is NVVFTAMNEDAOEH-MYSRHRGASA-N. The full InChI is InChI=1S/C33H40O10/c1-8-18(2)13-14-32(7)19(3)15-28(42-29(38)23-9-11-24(37)12-10-23)33-26(16-25(17-27(32)33)39-20(4)34)30(40-21(5)35)43-31(33)41-22(6)36/h8-13,16,19,25,27-28,30-31,37H,1,14-15,17H2,2-7H3/b18-13+/t19-,25+,27+,28+,30+,31-,32-,33-/m1/s1.
What are the key properties of [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate?
[(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate has a molecular weight of 596.67 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R,6aS,7R,8R,10S,10aS)-1,3,5-triacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-10-yl] 4-hydroxybenzoate is sourced from PubChem (CID 10371296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).