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

C22H34O3S — CID 54065316

IUPAC7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@@H](C=CC(O)C2CCCCC2)[C@H]2CC[C@@H]1S2
InChIInChI=1S/C22H34O3S/c23-19(16-8-4-3-5-9-16)13-12-18-17(20-14-15-21(18)26-20)10-6-1-2-7-11-22(24)25/h1,6,12-13,16-21,23H,2-5,7-11,14-15H2,(H,24,25)/t17-,18+,19?,20-,21+/m0/s1
InChIKeyMCNHEDFGTYPFPF-SPYJTGKRSA-N
MW378.58 g/mol
LogP5.20
Rot. Bonds9

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

7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54065316) has the molecular formula C22H34O3S and a molecular weight of 378.58 g/mol. Its IUPAC name is 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID54065316
Molecular FormulaC22H34O3S
Molecular Weight378.58 g/mol
Exact Mass378.22
IUPAC Name7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@@H](C=CC(O)C2CCCCC2)[C@H]2CC[C@@H]1S2
InChIInChI=1S/C22H34O3S/c23-19(16-8-4-3-5-9-16)13-12-18-17(20-14-15-21(18)26-20)10-6-1-2-7-11-22(24)25/h1,6,12-13,16-21,23H,2-5,7-11,14-15H2,(H,24,25)/t17-,18+,19?,20-,21+/m0/s1
InChIKeyMCNHEDFGTYPFPF-SPYJTGKRSA-N
XLogP5.20
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.58
LogP ≤ 55.20
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'}

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Related Compounds

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
(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
(Z)-7-[(3R,4R)-4-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]thiolan-3-yl]hept-5-enoic acid
CID 70433900
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,3R,4S)-3-[(E)-4-cyclopentyl-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70479880
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-3-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]prop-1-enyl]cyclopentyl]hept-5-enoic acid
CID 71449046
(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,3S,4S)-3-(4-cyclohexylsulfanylbutyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70353113
2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cycloheptyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enyl]sulfanylacetic acid
CID 70454885
(Z)-7-[(1S,4R,5S,6S)-6-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
CID 67857381
2-[(Z)-4-[(1S,2S,3R,4R)-3-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]but-2-enoxy]acetic acid
CID 70454949
(Z)-7-[(1S,2S,3S,4R)-3-[(phenylcarbamoylhydrazinylidene)methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70457621

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 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) is 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1[C@@H](C=CC(O)C2CCCCC2)[C@H]2CC[C@@H]1S2.
What is the InChIKey of 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is MCNHEDFGTYPFPF-SPYJTGKRSA-N. The full InChI is InChI=1S/C22H34O3S/c23-19(16-8-4-3-5-9-16)13-12-18-17(20-14-15-21(18)26-20)10-6-1-2-7-11-22(24)25/h1,6,12-13,16-21,23H,2-5,7-11,14-15H2,(H,24,25)/t17-,18+,19?,20-,21+/m0/s1.
What are the key properties of 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 378.58 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54065316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).