7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid

C18H28O3S — CID 70484782

IUPAC7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid
SMILESCCCC=CCSC[C@@H]1COC[C@@H]1CC=CCC=CC(=O)O
InChIInChI=1S/C18H28O3S/c1-2-3-4-9-12-22-15-17-14-21-13-16(17)10-7-5-6-8-11-18(19)20/h4-5,7-9,11,16-17H,2-3,6,10,12-15H2,1H3,(H,19,20)/t16-,17-/m0/s1
InChIKeyQKWPIVUUZHTJLS-IRXDYDNUSA-N
MW324.49 g/mol
LogP4.32
Rot. Bonds11

About 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid

7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid (PubChem CID 70484782) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid.

Molecular Properties

Compound Name7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid
PubChem CID70484782
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid
SMILESCCCC=CCSC[C@@H]1COC[C@@H]1CC=CCC=CC(=O)O
InChIInChI=1S/C18H28O3S/c1-2-3-4-9-12-22-15-17-14-21-13-16(17)10-7-5-6-8-11-18(19)20/h4-5,7-9,11,16-17H,2-3,6,10,12-15H2,1H3,(H,19,20)/t16-,17-/m0/s1
InChIKeyQKWPIVUUZHTJLS-IRXDYDNUSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)thiolan-3-yl]hept-5-enoic acid
CID 54421378
(2Z,5Z,8Z,11Z)-hexadeca-2,5,8,11-tetraenoic acid
CID 131839761
(E)-hex-2-enoic acid
CID 5282707
docosakis(hex-2-enoic acid);phosphane
CID 174896095
docosa-3,6,9,12,15,18-hexaenoic acid
CID 57358010
(4Z,7Z,10Z,13Z)-heptadeca-4,7,10,13-tetraene
CID 10473036
hepta-2,5-dienedioic acid
CID 74058962
7-[(3R,4S)-4-(2-hexoxyethyl)oxolan-3-yl]hept-2-enoic acid
CID 54494320
7-[(3R,4S)-4-(pent-2-enoxymethyl)oxolan-3-yl]hept-5-enoic acid
CID 54555946
cyclopentane;(E)-hept-2-enoic acid
CID 66887361
(E)-4-(oxolan-2-ylmethylsulfanyl)but-2-enoic acid
CID 106493630
(2E,4E,7E)-undeca-2,4,7-trienoate
CID 20563781

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid?
The IUPAC name of 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid (CID 70484782) is 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid.
What is the SMILES notation for 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid?
The canonical SMILES for 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid is CCCC=CCSC[C@@H]1COC[C@@H]1CC=CCC=CC(=O)O.
What is the InChIKey of 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid?
The InChIKey is QKWPIVUUZHTJLS-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H28O3S/c1-2-3-4-9-12-22-15-17-14-21-13-16(17)10-7-5-6-8-11-18(19)20/h4-5,7-9,11,16-17H,2-3,6,10,12-15H2,1H3,(H,19,20)/t16-,17-/m0/s1.
What are the key properties of 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid?
7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid has a molecular weight of 324.49 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4S)-4-(hex-2-enylsulfanylmethyl)oxolan-3-yl]hepta-2,5-dienoic acid is sourced from PubChem (CID 70484782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).