4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid

C24H38O4 — CID 67929540

IUPAC4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCC1C(=CCCC(=O)O)[C@]2(C)CC[C@H](O)[C@@H](/C=C/C(O)CC3CCCCC3)[C@H]12
InChIInChI=1S/C24H38O4/c1-16-20(9-6-10-22(27)28)24(2)14-13-21(26)19(23(16)24)12-11-18(25)15-17-7-4-3-5-8-17/h9,11-12,16-19,21,23,25-26H,3-8,10,13-15H2,1-2H3,(H,27,28)/b12-11+,20-9?/t16?,18?,19-,21+,23+,24+/m1/s1
InChIKeyPXHLEPFBJHAWDI-ZAYRPYCESA-N
MW390.56 g/mol
LogP4.71
Rot. Bonds7

About 4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid

4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid (PubChem CID 67929540) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid.

Molecular Properties

Compound Name4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
PubChem CID67929540
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
SMILESCC1C(=CCCC(=O)O)[C@]2(C)CC[C@H](O)[C@@H](/C=C/C(O)CC3CCCCC3)[C@H]12
InChIInChI=1S/C24H38O4/c1-16-20(9-6-10-22(27)28)24(2)14-13-21(26)19(23(16)24)12-11-18(25)15-17-7-4-3-5-8-17/h9,11-12,16-19,21,23,25-26H,3-8,10,13-15H2,1-2H3,(H,27,28)/b12-11+,20-9?/t16?,18?,19-,21+,23+,24+/m1/s1
InChIKeyPXHLEPFBJHAWDI-ZAYRPYCESA-N
XLogP4.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid with MolForge

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Related Compounds

(1S,2R,3R,6S)-2-[(3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one
CID 57103776
(1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one
CID 18642693
4-[(1S,2S,3S,6R)-2-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929520
4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929553
(1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
CID 18642699
4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-6-propan-2-yl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57042402
4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70425223
4-[(1R,2R,3R,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929713
5-[(1S,2S,3S,6S)-2-(3-cyclohexyl-3-hydroxypropyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 70425901
4-[(1S,2S,3S,6S)-2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70403555
(1'S,2'S,3'S,6'R)-2'-[(E,3S)-4-cyclopentyl-3-hydroxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 67929666
4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-oxoprop-1-ynyl)-3-hydroxy-6-methoxy-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57049801

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The IUPAC name of 4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid (CID 67929540) is 4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid.
What is the SMILES notation for 4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The canonical SMILES for 4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid is CC1C(=CCCC(=O)O)[C@]2(C)CC[C@H](O)[C@@H](/C=C/C(O)CC3CCCCC3)[C@H]12.
What is the InChIKey of 4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
The InChIKey is PXHLEPFBJHAWDI-ZAYRPYCESA-N. The full InChI is InChI=1S/C24H38O4/c1-16-20(9-6-10-22(27)28)24(2)14-13-21(26)19(23(16)24)12-11-18(25)15-17-7-4-3-5-8-17/h9,11-12,16-19,21,23,25-26H,3-8,10,13-15H2,1-2H3,(H,27,28)/b12-11+,20-9?/t16?,18?,19-,21+,23+,24+/m1/s1.
What are the key properties of 4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid?
4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid has a molecular weight of 390.56 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid is sourced from PubChem (CID 67929540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).