[(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate

C25H34O7 — CID 73346137

IUPAC[(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate
SMILESC=CC(=C)CC[C@]1(C)[C@H]2CC(=O)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC)C[C@@H]1C
InChIInChI=1S/C25H34O7/c1-8-14(2)9-10-24(6)15(3)11-21(29-7)25-19(12-18(28)13-20(24)25)22(30-16(4)26)32-23(25)31-17(5)27/h8,12,15,20-23H,1-2,9-11,13H2,3-7H3/t15-,20+,21+,22+,23-,24-,25-/m0/s1
InChIKeyPNDRXCYFFUDPGO-BRSICAATSA-N
MW446.54 g/mol
LogP3.88
Rot. Bonds7

About [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate

[(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate (PubChem CID 73346137) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate
PubChem CID73346137
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate
SMILESC=CC(=C)CC[C@]1(C)[C@H]2CC(=O)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC)C[C@@H]1C
InChIInChI=1S/C25H34O7/c1-8-14(2)9-10-24(6)15(3)11-21(29-7)25-19(12-18(28)13-20(24)25)22(30-16(4)26)32-23(25)31-17(5)27/h8,12,15,20-23H,1-2,9-11,13H2,3-7H3/t15-,20+,21+,22+,23-,24-,25-/m0/s1
InChIKeyPNDRXCYFFUDPGO-BRSICAATSA-N
XLogP3.88
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate?
The IUPAC name of [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate (CID 73346137) is [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate.
What is the SMILES notation for [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate?
The canonical SMILES for [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate is C=CC(=C)CC[C@]1(C)[C@H]2CC(=O)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC)C[C@@H]1C.
What is the InChIKey of [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate?
The InChIKey is PNDRXCYFFUDPGO-BRSICAATSA-N. The full InChI is InChI=1S/C25H34O7/c1-8-14(2)9-10-24(6)15(3)11-21(29-7)25-19(12-18(28)13-20(24)25)22(30-16(4)26)32-23(25)31-17(5)27/h8,12,15,20-23H,1-2,9-11,13H2,3-7H3/t15-,20+,21+,22+,23-,24-,25-/m0/s1.
What are the key properties of [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate?
[(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate has a molecular weight of 446.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6aR,7S,8S,10R,10aR)-1-acetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-5-oxo-3,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-yl] acetate is sourced from PubChem (CID 73346137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).