(3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene

C42H62S — CID 89391739

IUPAC(3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene
SMILESC=C/C=C\C1=C(C)[C@H](C)C(C[C@H](C)C2=CC[C@@H](C/C=C(\C=C/C=C)C(C)CCCC=C)C=C2/C(C)=C(\CC)CCCC)S1
InChIInChI=1S/C42H62S/c1-11-16-20-21-31(6)38(23-18-13-3)27-25-36-26-28-39(40(30-36)35(10)37(15-5)22-17-12-2)32(7)29-42-34(9)33(8)41(43-42)24-19-14-4/h11,13-14,18-19,23-24,27-28,30-32,34,36,42H,1,3-4,12,15-17,20-22,25-26,29H2,2,5-10H3/b23-18-,24-19-,37-35+,38-27+/t31?,32-,34-,36+,42?/m0/s1
InChIKeyHRWLPPGAJNSUOO-ZVQWJPFNSA-N
MW599.03 g/mol
LogP13.62
Rot. Bonds19

About (3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene

(3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene (PubChem CID 89391739) has the molecular formula C42H62S and a molecular weight of 599.03 g/mol. Its IUPAC name is (3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name(3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene
PubChem CID89391739
Molecular FormulaC42H62S
Molecular Weight599.03 g/mol
Exact Mass598.46
IUPAC Name(3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene
SMILESC=C/C=C\C1=C(C)[C@H](C)C(C[C@H](C)C2=CC[C@@H](C/C=C(\C=C/C=C)C(C)CCCC=C)C=C2/C(C)=C(\CC)CCCC)S1
InChIInChI=1S/C42H62S/c1-11-16-20-21-31(6)38(23-18-13-3)27-25-36-26-28-39(40(30-36)35(10)37(15-5)22-17-12-2)32(7)29-42-34(9)33(8)41(43-42)24-19-14-4/h11,13-14,18-19,23-24,27-28,30-32,34,36,42H,1,3-4,12,15-17,20-22,25-26,29H2,2,5-10H3/b23-18-,24-19-,37-35+,38-27+/t31?,32-,34-,36+,42?/m0/s1
InChIKeyHRWLPPGAJNSUOO-ZVQWJPFNSA-N
XLogP13.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.03
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene?
The IUPAC name of (3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene (CID 89391739) is (3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene.
What is the SMILES notation for (3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene?
The canonical SMILES for (3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene is C=C/C=C\C1=C(C)[C@H](C)C(C[C@H](C)C2=CC[C@@H](C/C=C(\C=C/C=C)C(C)CCCC=C)C=C2/C(C)=C(\CC)CCCC)S1.
What is the InChIKey of (3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene?
The InChIKey is HRWLPPGAJNSUOO-ZVQWJPFNSA-N. The full InChI is InChI=1S/C42H62S/c1-11-16-20-21-31(6)38(23-18-13-3)27-25-36-26-28-39(40(30-36)35(10)37(15-5)22-17-12-2)32(7)29-42-34(9)33(8)41(43-42)24-19-14-4/h11,13-14,18-19,23-24,27-28,30-32,34,36,42H,1,3-4,12,15-17,20-22,25-26,29H2,2,5-10H3/b23-18-,24-19-,37-35+,38-27+/t31?,32-,34-,36+,42?/m0/s1.
What are the key properties of (3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene?
(3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene has a molecular weight of 599.03 g/mol, XLogP of 13.62, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(1Z)-buta-1,3-dienyl]-2-[(2S)-2-[(4R)-4-[(2Z)-3-[(1Z)-buta-1,3-dienyl]-4-methylnona-2,8-dienyl]-6-[(E)-3-ethylhept-2-en-2-yl]cyclohexa-1,5-dien-1-yl]propyl]-3,4-dimethyl-2,3-dihydrothiophene is sourced from PubChem (CID 89391739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).