[(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate

C28H42O8 — CID 163083336

IUPAC[(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate
SMILESC=C/C(C)=C\C[C@]1(C)[C@H]2C[C@@H](O)C=C3[C@@H](O)O[C@H](OC(C)=O)[C@@]32[C@H](OCC)[C@@H](OC(=O)CCC)[C@@H]1C
InChIInChI=1S/C28H42O8/c1-8-11-22(31)35-23-17(5)27(7,13-12-16(4)9-2)21-15-19(30)14-20-25(32)36-26(34-18(6)29)28(20,21)24(23)33-10-3/h9,12,14,17,19,21,23-26,30,32H,2,8,10-11,13,15H2,1,3-7H3/b16-12-/t17-,19-,21+,23-,24+,25-,26-,27-,28-/m0/s1
InChIKeyICYRBQHWTHLAOZ-FIPISJMFSA-N
MW506.64 g/mol
LogP3.81
Rot. Bonds9

About [(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate

[(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate (PubChem CID 163083336) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate.

Molecular Properties

Compound Name[(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate
PubChem CID163083336
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name[(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate
SMILESC=C/C(C)=C\C[C@]1(C)[C@H]2C[C@@H](O)C=C3[C@@H](O)O[C@H](OC(C)=O)[C@@]32[C@H](OCC)[C@@H](OC(=O)CCC)[C@@H]1C
InChIInChI=1S/C28H42O8/c1-8-11-22(31)35-23-17(5)27(7,13-12-16(4)9-2)21-15-19(30)14-20-25(32)36-26(34-18(6)29)28(20,21)24(23)33-10-3/h9,12,14,17,19,21,23-26,30,32H,2,8,10-11,13,15H2,1,3-7H3/b16-12-/t17-,19-,21+,23-,24+,25-,26-,27-,28-/m0/s1
InChIKeyICYRBQHWTHLAOZ-FIPISJMFSA-N
XLogP3.81
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate?
The IUPAC name of [(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate (CID 163083336) is [(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate.
What is the SMILES notation for [(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate?
The canonical SMILES for [(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate is C=C/C(C)=C\C[C@]1(C)[C@H]2C[C@@H](O)C=C3[C@@H](O)O[C@H](OC(C)=O)[C@@]32[C@H](OCC)[C@@H](OC(=O)CCC)[C@@H]1C.
What is the InChIKey of [(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate?
The InChIKey is ICYRBQHWTHLAOZ-FIPISJMFSA-N. The full InChI is InChI=1S/C28H42O8/c1-8-11-22(31)35-23-17(5)27(7,13-12-16(4)9-2)21-15-19(30)14-20-25(32)36-26(34-18(6)29)28(20,21)24(23)33-10-3/h9,12,14,17,19,21,23-26,30,32H,2,8,10-11,13,15H2,1,3-7H3/b16-12-/t17-,19-,21+,23-,24+,25-,26-,27-,28-/m0/s1.
What are the key properties of [(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate?
[(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate has a molecular weight of 506.64 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,6aR,7R,8R,9S,10S,10aR)-1-acetyloxy-10-ethoxy-3,5-dihydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-9-yl] butanoate is sourced from PubChem (CID 163083336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).