7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C23H36O3S — CID 54296282

IUPAC7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCC1(C(O)C=C[C@H]2[C@@H](CC=CCCCC(=O)O)[C@H]3CC[C@@H]2S3)CCCCC1
InChIInChI=1S/C23H36O3S/c1-23(15-7-4-8-16-23)21(24)14-11-18-17(19-12-13-20(18)27-19)9-5-2-3-6-10-22(25)26/h2,5,11,14,17-21,24H,3-4,6-10,12-13,15-16H2,1H3,(H,25,26)/t17-,18+,19-,20+,21?/m1/s1
InChIKeySAZUWCRDFXZAEG-DQKSBWHRSA-N
MW392.61 g/mol
LogP5.59
Rot. Bonds9

About 7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54296282) has the molecular formula C23H36O3S and a molecular weight of 392.61 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID54296282
Molecular FormulaC23H36O3S
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Name7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESCC1(C(O)C=C[C@H]2[C@@H](CC=CCCCC(=O)O)[C@H]3CC[C@@H]2S3)CCCCC1
InChIInChI=1S/C23H36O3S/c1-23(15-7-4-8-16-23)21(24)14-11-18-17(19-12-13-20(18)27-19)9-5-2-3-6-10-22(25)26/h2,5,11,14,17-21,24H,3-4,6-10,12-13,15-16H2,1H3,(H,25,26)/t17-,18+,19-,20+,21?/m1/s1
InChIKeySAZUWCRDFXZAEG-DQKSBWHRSA-N
XLogP5.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1R,2S,4R,5R,6S,7R)-7-[(E,3S)-3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 23305308
7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54065316
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70468629
7-[(1S,2S,3S,4R)-3-(3-oxooct-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57032502
(Z)-7-[(1R,2R,3S,4S)-3-(4-hydroxybutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353006
(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70272225
(Z)-7-[(1R,2R,3R,4S)-3-(hexylsulfonylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70470364
(Z)-7-[(1S,2S,3R,4R)-3-[(E)-3-hydroxyoct-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70579205
(Z)-7-[(1R,2R,3R,4S)-3-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70479880
(Z)-7-[(1S,2S,3S,4R)-3-[(phenylcarbamoylhydrazinylidene)methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70457621
(Z)-7-[(1R,2R,3S,4S)-3-(4-cyclohexylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353113
(Z)-7-[(1R,2R,3R,4S)-3-(octylsulfanylmethyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70352694

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 54296282) is 7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is CC1(C(O)C=C[C@H]2[C@@H](CC=CCCCC(=O)O)[C@H]3CC[C@@H]2S3)CCCCC1.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is SAZUWCRDFXZAEG-DQKSBWHRSA-N. The full InChI is InChI=1S/C23H36O3S/c1-23(15-7-4-8-16-23)21(24)14-11-18-17(19-12-13-20(18)27-19)9-5-2-3-6-10-22(25)26/h2,5,11,14,17-21,24H,3-4,6-10,12-13,15-16H2,1H3,(H,25,26)/t17-,18+,19-,20+,21?/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 392.61 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-[3-hydroxy-3-(1-methylcyclohexyl)prop-1-enyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54296282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).