4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one

C20H27O6P — CID 112758139

IUPAC4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one
SMILESC=C1CCC2C3(C)COP(=O)(O)OC3CCC2(C)C1/C=C/C1=CCOC1=O
InChIInChI=1S/C20H27O6P/c1-13-4-7-16-19(2,15(13)6-5-14-9-11-24-18(14)21)10-8-17-20(16,3)12-25-27(22,23)26-17/h5-6,9,15-17H,1,4,7-8,10-12H2,2-3H3,(H,22,23)/b6-5+
InChIKeyAYPLIDKPCSUKFQ-AATRIKPKSA-N
MW394.40 g/mol
LogP3.93
Rot. Bonds2

About 4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one

4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one (PubChem CID 112758139) has the molecular formula C20H27O6P and a molecular weight of 394.40 g/mol. Its IUPAC name is 4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one
PubChem CID112758139
Molecular FormulaC20H27O6P
Molecular Weight394.40 g/mol
Exact Mass394.15
IUPAC Name4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one
SMILESC=C1CCC2C3(C)COP(=O)(O)OC3CCC2(C)C1/C=C/C1=CCOC1=O
InChIInChI=1S/C20H27O6P/c1-13-4-7-16-19(2,15(13)6-5-14-9-11-24-18(14)21)10-8-17-20(16,3)12-25-27(22,23)26-17/h5-6,9,15-17H,1,4,7-8,10-12H2,2-3H3,(H,22,23)/b6-5+
InChIKeyAYPLIDKPCSUKFQ-AATRIKPKSA-N
XLogP3.93
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(4aS,6aR,7R,10aS,10bR)-3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl]ethenyl]-2H-furan-5-one
CID 126969376
4-[2-(3,3,6a,10b-tetramethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl)ethenyl]-2H-furan-5-one
CID 78123649
4-[(E)-2-[(3R,4aR,6aR,7R,10aS,10bR)-3-(furan-2-yl)-6a,10b-dimethyl-8-methylidene-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3]dioxin-7-yl]ethenyl]-2H-furan-5-one
CID 71712739
4-[(E)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 16733738
4-[(E)-2-[(1R,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 24957529
methyl 2-[[(4aR,6aS,10bR)-6a,10b-dimethyl-8-methylidene-7-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-3-yl]amino]-3-methylbutanoate
CID 57329233
[(1R,2R,4aR,5R)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
CID 86578441
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-5-[[(4-bromophenyl)methylamino]methyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 164611508
6-[(1S,2R,4aR,5R)-2-(3-carboxypropanoyloxy)-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]-4-oxohexanoic acid
CID 44601145
4-[(E)-2-[(1R,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 10458438
(1S,2R,4aR,5R,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(E)-2-(5-oxo-2H-furan-4-yl)ethenyl]-N-(2-thiophen-2-ylethyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxamide
CID 164616182
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-5-[[(3,4-dihydroxyphenyl)methylamino]methyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
CID 164621452

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one?
The IUPAC name of 4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one (CID 112758139) is 4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one.
What is the SMILES notation for 4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one?
The canonical SMILES for 4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one is C=C1CCC2C3(C)COP(=O)(O)OC3CCC2(C)C1/C=C/C1=CCOC1=O.
What is the InChIKey of 4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one?
The InChIKey is AYPLIDKPCSUKFQ-AATRIKPKSA-N. The full InChI is InChI=1S/C20H27O6P/c1-13-4-7-16-19(2,15(13)6-5-14-9-11-24-18(14)21)10-8-17-20(16,3)12-25-27(22,23)26-17/h5-6,9,15-17H,1,4,7-8,10-12H2,2-3H3,(H,22,23)/b6-5+.
What are the key properties of 4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one?
4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one has a molecular weight of 394.40 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-hydroxy-6a,10b-dimethyl-8-methylidene-3-oxo-1,4a,5,6,7,9,10,10a-octahydronaphtho[2,1-d][1,3,2]dioxaphosphinin-7-yl)ethenyl]-2H-furan-5-one is sourced from PubChem (CID 112758139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).