3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one

C29H42O4S — CID 10961948

IUPAC3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one
SMILESC/C(=C\CCC1(Sc2ccccc2)CCOC1=O)CC/C=C(\C)CCCCOC1CCCCO1
InChIInChI=1S/C29H42O4S/c1-24(12-6-8-21-31-27-18-7-9-22-32-27)13-10-14-25(2)15-11-19-29(20-23-33-28(29)30)34-26-16-4-3-5-17-26/h3-5,13,15-17,27H,6-12,14,18-23H2,1-2H3/b24-13+,25-15+
InChIKeyFEHQPPHMEKVAQX-SMEUBIMOSA-N
MW486.72 g/mol
LogP7.63
Rot. Bonds14

About 3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one

3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one (PubChem CID 10961948) has the molecular formula C29H42O4S and a molecular weight of 486.72 g/mol. Its IUPAC name is 3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one
PubChem CID10961948
Molecular FormulaC29H42O4S
Molecular Weight486.72 g/mol
Exact Mass486.28
IUPAC Name3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one
SMILESC/C(=C\CCC1(Sc2ccccc2)CCOC1=O)CC/C=C(\C)CCCCOC1CCCCO1
InChIInChI=1S/C29H42O4S/c1-24(12-6-8-21-31-27-18-7-9-22-32-27)13-10-14-25(2)15-11-19-29(20-23-33-28(29)30)34-26-16-4-3-5-17-26/h3-5,13,15-17,27H,6-12,14,18-23H2,1-2H3/b24-13+,25-15+
InChIKeyFEHQPPHMEKVAQX-SMEUBIMOSA-N
XLogP7.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Methylpent-3-enyl)-4-(2-methylprop-1-enyl)-3-phenylsulfanyloxolan-2-one
CID 395711
(3R,5S)-3-[(18R,19R)-19-(methoxymethoxy)-18-(oxan-2-yloxy)tritriacont-9-ynyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 134977546
2-[(4Z,7R)-4-methyl-9-phenylsulfanyl-7-prop-1-en-2-ylundeca-4,9-dienoxy]oxane
CID 146018142
methyl 2-[(2R,3R,4S)-2-[(E)-4-(oxan-2-yloxy)but-2-enyl]-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10319968
4-[4-[3-(Oxan-2-yloxy)propyl]phenyl]sulfanylbutyl 3-oxopentanoate
CID 20129476
3-[4-[3-(Oxan-2-yloxy)propyl]phenyl]sulfanylpropyl 3-oxopentanoate
CID 20129597
Butyl 4-[4-[3-(oxan-2-yloxy)propyl]phenyl]sulfanyl-3-oxopentanoate
CID 70428292
(5S)-5-methyl-3-[13-(oxan-2-yloxy)tridecyl]-3-phenylsulfanyloxolan-2-one
CID 10885472
tert-butyl (1R,2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-1-phenylsulfanylcyclopent-3-ene-1-carboxylate
CID 16079607
(1S,4S,5R)-4-ethoxy-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 21594534
(1S,4S,5R,6R)-4-ethoxy-6-methyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 21594536
(1S,4S,5R,6S)-4-ethoxy-6-methyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 21594537

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one?
The IUPAC name of 3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one (CID 10961948) is 3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for 3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for 3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one is C/C(=C\CCC1(Sc2ccccc2)CCOC1=O)CC/C=C(\C)CCCCOC1CCCCO1.
What is the InChIKey of 3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one?
The InChIKey is FEHQPPHMEKVAQX-SMEUBIMOSA-N. The full InChI is InChI=1S/C29H42O4S/c1-24(12-6-8-21-31-27-18-7-9-22-32-27)13-10-14-25(2)15-11-19-29(20-23-33-28(29)30)34-26-16-4-3-5-17-26/h3-5,13,15-17,27H,6-12,14,18-23H2,1-2H3/b24-13+,25-15+.
What are the key properties of 3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one?
3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one has a molecular weight of 486.72 g/mol, XLogP of 7.63, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E)-4,8-dimethyl-12-(oxan-2-yloxy)dodeca-3,7-dienyl]-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 10961948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).