(2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one

C25H36O3 — CID 162987373

IUPAC(2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
SMILESC[C@H]1CC[C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@H]2[C@@]1(C)/C=C/C1=CC(=O)O[C@@H]1O
InChIInChI=1S/C25H36O3/c1-16-10-13-25(5)19-7-6-12-23(2,3)18(19)8-9-20(25)24(16,4)14-11-17-15-21(26)28-22(17)27/h8,11,14-16,19-20,22,27H,6-7,9-10,12-13H2,1-5H3/b14-11+/t16-,19+,20+,22-,24-,25-/m0/s1
InChIKeyIIKDZJWOARGMCV-UXOLBWRYSA-N
MW384.56 g/mol
LogP5.56
Rot. Bonds2

About (2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one

(2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one (PubChem CID 162987373) has the molecular formula C25H36O3 and a molecular weight of 384.56 g/mol. Its IUPAC name is (2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
PubChem CID162987373
Molecular FormulaC25H36O3
Molecular Weight384.56 g/mol
Exact Mass384.27
IUPAC Name(2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
SMILESC[C@H]1CC[C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@H]2[C@@]1(C)/C=C/C1=CC(=O)O[C@@H]1O
InChIInChI=1S/C25H36O3/c1-16-10-13-25(5)19-7-6-12-23(2,3)18(19)8-9-20(25)24(16,4)14-11-17-15-21(26)28-22(17)27/h8,11,14-16,19-20,22,27H,6-7,9-10,12-13H2,1-5H3/b14-11+/t16-,19+,20+,22-,24-,25-/m0/s1
InChIKeyIIKDZJWOARGMCV-UXOLBWRYSA-N
XLogP5.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one with MolForge

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Related Compounds

3-[(E)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
CID 11014488
4,4-dimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2-one
CID 86049416
(1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid
CID 163087305
(5S,8aR)-1-hydroxy-5,8a-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one
CID 14021015
3-[2-[(1S,2R,5S,8aS)-1,2,5-trimethyl-5-(3-methylbut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one
CID 10000234
(2R)-3-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]acetyl]-2-hydroxy-2H-furan-5-one
CID 54587115
(2R)-2-hydroxy-3-[(1R)-1-hydroxy-2-[1,2,5-trimethyl-5-(3-methylbut-3-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 134836350
3-[(1R)-2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 10873122
2-hydroxy-3-[(1E,3E,7E)-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,7-trienyl]-2H-furan-5-one
CID 24896704
(1S,4aS,8aR)-1-[2-[(2S)-2-hydroxy-5-oxo-2H-furan-3-yl]ethyl]-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
CID 162936555
(2S)-2-hydroxy-3-[(2R,6R)-6-hydroxy-5-[(E)-4-methyl-6-(2,2,6-trimethylcyclohexyl)hex-3-enyl]-3,6-dihydro-2H-pyran-2-yl]-2H-furan-5-one
CID 71595571
3-[(1E,3E)-6-[(8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2-hydroxy-2H-furan-5-one
CID 162938648

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
The IUPAC name of (2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one (CID 162987373) is (2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one.
What is the SMILES notation for (2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
The canonical SMILES for (2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one is C[C@H]1CC[C@@]2(C)[C@@H]3CCCC(C)(C)C3=CC[C@@H]2[C@@]1(C)/C=C/C1=CC(=O)O[C@@H]1O.
What is the InChIKey of (2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
The InChIKey is IIKDZJWOARGMCV-UXOLBWRYSA-N. The full InChI is InChI=1S/C25H36O3/c1-16-10-13-25(5)19-7-6-12-23(2,3)18(19)8-9-20(25)24(16,4)14-11-17-15-21(26)28-22(17)27/h8,11,14-16,19-20,22,27H,6-7,9-10,12-13H2,1-5H3/b14-11+/t16-,19+,20+,22-,24-,25-/m0/s1.
What are the key properties of (2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one?
(2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one has a molecular weight of 384.56 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one is sourced from PubChem (CID 162987373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).