(Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol

C15H22O6 — CID 141130875

IUPAC(Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
SMILESCc1ccc(/C=C(\O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c(C)c1
InChIInChI=1S/C15H22O6/c1-8-3-4-10(9(2)5-8)6-11(17)13(19)15(21)14(20)12(18)7-16/h3-6,12-21H,7H2,1-2H3/b11-6-/t12-,13-,14+,15-/m0/s1
InChIKeyWKMXOSDOLHYLDH-SBXDZDDVSA-N
MW298.34 g/mol
LogP-0.36
Rot. Bonds6

About (Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol

(Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol (PubChem CID 141130875) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
PubChem CID141130875
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
SMILESCc1ccc(/C=C(\O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c(C)c1
InChIInChI=1S/C15H22O6/c1-8-3-4-10(9(2)5-8)6-11(17)13(19)15(21)14(20)12(18)7-16/h3-6,12-21H,7H2,1-2H3/b11-6-/t12-,13-,14+,15-/m0/s1
InChIKeyWKMXOSDOLHYLDH-SBXDZDDVSA-N
XLogP-0.36
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

7-(3-fluoro-2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 174465317
(Z,2S,3R,4R,5R)-7-(3,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 140610438
(2R,3R,4S,5R)-7-(2,4-diethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 130234248
(2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 130234240
7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 77160660
7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 77160649
(2R,3R,4S,5R)-7-(2-butylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 141330903
7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 175044347
(3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
CID 66656976
(2S,3R,4R,5R)-10-(2,4-dimethylphenyl)-7-[(2,4-dimethylphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
CID 141459732
(3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol
CID 172831301
2,4-dimethyl-1-[(Z)-2-methylbut-1-enyl]benzene
CID 144671874

Frequently Asked Questions

What is the IUPAC name of (Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The IUPAC name of (Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol (CID 141130875) is (Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for (Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol is Cc1ccc(/C=C(\O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c(C)c1.
What is the InChIKey of (Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The InChIKey is WKMXOSDOLHYLDH-SBXDZDDVSA-N. The full InChI is InChI=1S/C15H22O6/c1-8-3-4-10(9(2)5-8)6-11(17)13(19)15(21)14(20)12(18)7-16/h3-6,12-21H,7H2,1-2H3/b11-6-/t12-,13-,14+,15-/m0/s1.
What are the key properties of (Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
(Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol has a molecular weight of 298.34 g/mol, XLogP of -0.36, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141130875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).