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

C17H26O6 — CID 172831301

IUPAC(3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol
SMILESCCC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=Cc1cc(C)cc(C)c1
InChIInChI=1S/C17H26O6/c1-4-12(18)14(20)16(22)17(23)15(21)13(19)8-11-6-9(2)5-10(3)7-11/h5-8,12,14-23H,4H2,1-3H3/t12?,14-,15+,16+,17+/m0/s1
InChIKeyVNWRCHJDXQPRIS-JWPDJGIDSA-N
MW326.39 g/mol
LogP0.42
Rot. Bonds7

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

(3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol (PubChem CID 172831301) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is (3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol.

Molecular Properties

Compound Name(3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol
PubChem CID172831301
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name(3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol
SMILESCCC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=Cc1cc(C)cc(C)c1
InChIInChI=1S/C17H26O6/c1-4-12(18)14(20)16(22)17(23)15(21)13(19)8-11-6-9(2)5-10(3)7-11/h5-8,12,14-23H,4H2,1-3H3/t12?,14-,15+,16+,17+/m0/s1
InChIKeyVNWRCHJDXQPRIS-JWPDJGIDSA-N
XLogP0.42
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.39
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5S,6R)-1,8-bis(3,5-dimethylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
CID 66656976
(Z,2S,3R,4R,5R)-7-(3,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 140610438
7-(3-chloro-4-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 77160660
(Z,2S,3R,4R,5R)-7-(2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 141130875
(3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
CID 69363774
7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 175044347
1-(3,5-dimethylphenyl)-2-methylpentan-3-ol
CID 63562396
2-[(3,5-dimethylphenyl)methylidene]-3-methylbutan-1-ol
CID 79334541
(2R,3R,4S,5R)-7-(2,4-diethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 130234248
(3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
CID 67463594
7-(3-fluoro-2,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 174465317
1-(3,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 63894692

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol?
The IUPAC name of (3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol (CID 172831301) is (3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol.
What is the SMILES notation for (3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol?
The canonical SMILES for (3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol is CCC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=Cc1cc(C)cc(C)c1.
What is the InChIKey of (3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol?
The InChIKey is VNWRCHJDXQPRIS-JWPDJGIDSA-N. The full InChI is InChI=1S/C17H26O6/c1-4-12(18)14(20)16(22)17(23)15(21)13(19)8-11-6-9(2)5-10(3)7-11/h5-8,12,14-23H,4H2,1-3H3/t12?,14-,15+,16+,17+/m0/s1.
What are the key properties of (3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol?
(3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol has a molecular weight of 326.39 g/mol, XLogP of 0.42, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6S)-1-(3,5-dimethylphenyl)non-1-ene-2,3,4,5,6,7-hexol is sourced from PubChem (CID 172831301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).