7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

C26H38O3S2 — CID 54221820

IUPAC7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@H](CCSCCCCSCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C26H38O3S2/c27-26(28)13-7-2-1-6-12-22-23(25-15-14-24(22)29-25)16-19-30-17-8-9-18-31-20-21-10-4-3-5-11-21/h1,3-6,10-11,22-25H,2,7-9,12-20H2,(H,27,28)/t22-,23+,24-,25+/m1/s1
InChIKeyQDCRBAPHTIRRME-RCTAOEEJSA-N
MW462.72 g/mol
LogP6.82
Rot. Bonds16

About 7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (PubChem CID 54221820) has the molecular formula C26H38O3S2 and a molecular weight of 462.72 g/mol. Its IUPAC name is 7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
PubChem CID54221820
Molecular FormulaC26H38O3S2
Molecular Weight462.72 g/mol
Exact Mass462.23
IUPAC Name7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@@H]1[C@H](CCSCCCCSCc2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C26H38O3S2/c27-26(28)13-7-2-1-6-12-22-23(25-15-14-24(22)29-25)16-19-30-17-8-9-18-31-20-21-10-4-3-5-11-21/h1,3-6,10-11,22-25H,2,7-9,12-20H2,(H,27,28)/t22-,23+,24-,25+/m1/s1
InChIKeyQDCRBAPHTIRRME-RCTAOEEJSA-N
XLogP6.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70488598
7-[(1R,2R,3R,4S)-3-(benzylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54174167
(Z)-7-[(1R,2R,3R,4S)-3-[2-(3-anilinopropylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70487268
(Z)-7-[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70429726
(Z)-7-[(1R,2R,3R,4S)-3-(3-phenylpropylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509223
(Z)-7-[(1S,2R,4S,5R,6S,7R)-7-(4-benzylsulfanylbutyl)-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
CID 88678543
(Z)-7-[(1R,2R,3S,4S)-3-(2-phenylethylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509213
(Z)-7-[(1R,2R,3S,4S)-3-(2-hex-3-enylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70482793
7-[(1R,2R,3S,4S)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54527828
5-[2-[(1R,2R,3S,4S)-3-(2-benzylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]ethylsulfanyl]-N-hydroxy-N-methylpentanamide
CID 54011731
(Z)-7-[(1R,2R,3S,4S)-3-[2-(3-phenylpropylsulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70510239
(Z)-7-[(1R,2R,3R,4S)-3-[2-(benzenesulfinyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70509773

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid (CID 54221820) is 7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is O=C(O)CCCC=CC[C@@H]1[C@H](CCSCCCCSCc2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of 7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
The InChIKey is QDCRBAPHTIRRME-RCTAOEEJSA-N. The full InChI is InChI=1S/C26H38O3S2/c27-26(28)13-7-2-1-6-12-22-23(25-15-14-24(22)29-25)16-19-30-17-8-9-18-31-20-21-10-4-3-5-11-21/h1,3-6,10-11,22-25H,2,7-9,12-20H2,(H,27,28)/t22-,23+,24-,25+/m1/s1.
What are the key properties of 7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid?
7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid has a molecular weight of 462.72 g/mol, XLogP of 6.82, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3S,4S)-3-[2-(4-benzylsulfanylbutylsulfanyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid is sourced from PubChem (CID 54221820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).