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

C22H34O4S — CID 70454885

IUPAC2-[(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
SMILESO=C(O)CSC/C=C\C[C@H]1[C@@H](/C=C/C(O)C2CCCCCC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H34O4S/c23-19(16-7-3-1-2-4-8-16)11-10-18-17(20-12-13-21(18)26-20)9-5-6-14-27-15-22(24)25/h5-6,10-11,16-21,23H,1-4,7-9,12-15H2,(H,24,25)/b6-5-,11-10+/t17-,18+,19?,20-,21+/m0/s1
InChIKeyIXEZUJAIJJQXNS-VZPSICJLSA-N
MW394.58 g/mol
LogP4.43
Rot. Bonds9

About 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

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 (PubChem CID 70454885) has the molecular formula C22H34O4S and a molecular weight of 394.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID70454885
Molecular FormulaC22H34O4S
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Name2-[(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
SMILESO=C(O)CSC/C=C\C[C@H]1[C@@H](/C=C/C(O)C2CCCCCC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C22H34O4S/c23-19(16-7-3-1-2-4-8-16)11-10-18-17(20-12-13-21(18)26-20)9-5-6-14-27-15-22(24)25/h5-6,10-11,16-21,23H,1-4,7-9,12-15H2,(H,24,25)/b6-5-,11-10+/t17-,18+,19?,20-,21+/m0/s1
InChIKeyIXEZUJAIJJQXNS-VZPSICJLSA-N
XLogP4.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-[3-[(E)-3-[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]prop-1-enyl]phenyl]acetic acid
CID 70510369
4-[[(2R,3S,4S)-3-(3-cyclohexyl-3-hydroxyprop-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid
CID 54463958
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-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70579205
(5Z)-7-[(1S,2S,3R,4R)-3-[(1E)-3-hydroxyhexa-1,5-dienyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-3,5-dienoic acid
CID 88704941
7-[(1S,2S,3R,4R)-3-(3-cyclohexyl-3-hydroxypropyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 56631227
7-[(1S,2S,3R,4R)-3-(3-hydroxy-4-phenylpent-1-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hepta-2,5-dienoic acid
CID 56611133
(Z)-7-[(1R,2S,3S,4S)-3-[(E)-4-cyclopentyl-3-oxobut-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70449413
5-[[(1S,2R,3R,5S)-5-chloro-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxycyclopentyl]methylsulfanyl]pentanoic acid
CID 11441096
2-[4-[(5-cyclohexyl-5-hydroxypentyl)carbamoylamino]but-2-enylsulfanyl]acetic acid
CID 54547413
7-[(1S,2S,3R,4S)-3-[3-hydroxy-4-(4-hydroxyphenyl)pent-1-enyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 57124646

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CSC/C=C\C[C@H]1[C@@H](/C=C/C(O)C2CCCCCC2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of 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?
The InChIKey is IXEZUJAIJJQXNS-VZPSICJLSA-N. The full InChI is InChI=1S/C22H34O4S/c23-19(16-7-3-1-2-4-8-16)11-10-18-17(20-12-13-21(18)26-20)9-5-6-14-27-15-22(24)25/h5-6,10-11,16-21,23H,1-4,7-9,12-15H2,(H,24,25)/b6-5-,11-10+/t17-,18+,19?,20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 394.58 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70454885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).