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

C28H40O7 — CID 11755249

IUPAC[(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate
SMILESC=C/C(C)=C/C[C@@]1(C)[C@@H](C)CCC23C(=C[C@@H](OC(=O)C(C)C)C[C@@H]21)[C@H](OC(C)=O)O[C@@H]3OC(C)=O
InChIInChI=1S/C28H40O7/c1-9-17(4)10-12-27(8)18(5)11-13-28-22(14-21(15-23(27)28)34-24(31)16(2)3)25(32-19(6)29)35-26(28)33-20(7)30/h9-10,14,16,18,21,23,25-26H,1,11-13,15H2,2-8H3/b17-10+/t18-,21+,23+,25+,26-,27-,28?/m0/s1
InChIKeyZORWLQPVCJDDHT-GMGUNDJRSA-N
MW488.62 g/mol
LogP5.25
Rot. Bonds7

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

[(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate (PubChem CID 11755249) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is [(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate
PubChem CID11755249
Molecular FormulaC28H40O7
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Name[(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate
SMILESC=C/C(C)=C/C[C@@]1(C)[C@@H](C)CCC23C(=C[C@@H](OC(=O)C(C)C)C[C@@H]21)[C@H](OC(C)=O)O[C@@H]3OC(C)=O
InChIInChI=1S/C28H40O7/c1-9-17(4)10-12-27(8)18(5)11-13-28-22(14-21(15-23(27)28)34-24(31)16(2)3)25(32-19(6)29)35-26(28)33-20(7)30/h9-10,14,16,18,21,23,25-26H,1,11-13,15H2,2-8H3/b17-10+/t18-,21+,23+,25+,26-,27-,28?/m0/s1
InChIKeyZORWLQPVCJDDHT-GMGUNDJRSA-N
XLogP5.25
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.25
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 [(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate?
The IUPAC name of [(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate (CID 11755249) is [(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate.
What is the SMILES notation for [(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate?
The canonical SMILES for [(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate is C=C/C(C)=C/C[C@@]1(C)[C@@H](C)CCC23C(=C[C@@H](OC(=O)C(C)C)C[C@@H]21)[C@H](OC(C)=O)O[C@@H]3OC(C)=O.
What is the InChIKey of [(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate?
The InChIKey is ZORWLQPVCJDDHT-GMGUNDJRSA-N. The full InChI is InChI=1S/C28H40O7/c1-9-17(4)10-12-27(8)18(5)11-13-28-22(14-21(15-23(27)28)34-24(31)16(2)3)25(32-19(6)29)35-26(28)33-20(7)30/h9-10,14,16,18,21,23,25-26H,1,11-13,15H2,2-8H3/b17-10+/t18-,21+,23+,25+,26-,27-,28?/m0/s1.
What are the key properties of [(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate?
[(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate has a molecular weight of 488.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,6aR,7S,8S)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 2-methylpropanoate is sourced from PubChem (CID 11755249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).