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

C15H22O8 — CID 130234240

IUPAC(2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol
SMILESCOc1ccc(C=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(OC)c1
InChIInChI=1S/C15H22O8/c1-22-9-4-3-8(12(6-9)23-2)5-10(17)13(19)15(21)14(20)11(18)7-16/h3-6,11,13-21H,7H2,1-2H3/t11-,13+,14-,15-/m1/s1
InChIKeyBJDMXYRLBIWKSQ-FAAHXZRKSA-N
MW330.33 g/mol
LogP-0.96
Rot. Bonds8

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

(2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol (PubChem CID 130234240) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is (2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol
PubChem CID130234240
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Name(2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol
SMILESCOc1ccc(C=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(OC)c1
InChIInChI=1S/C15H22O8/c1-22-9-4-3-8(12(6-9)23-2)5-10(17)13(19)15(21)14(20)11(18)7-16/h3-6,11,13-21H,7H2,1-2H3/t11-,13+,14-,15-/m1/s1
InChIKeyBJDMXYRLBIWKSQ-FAAHXZRKSA-N
XLogP-0.96
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.33
LogP ≤ 5-0.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,3R,4R,5R)-10-(2,4-dimethoxyphenyl)-7-[(2,4-dimethoxyphenyl)methyl]deca-7,8-diene-1,2,3,4,5,6-hexol
CID 141459963
(Z,2S,3R,4R,5R)-7-(3,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 140610438
1-(3-bromo-2-methylprop-1-enyl)-2,4-dimethoxybenzene
CID 79322600
2-[(2,4-dimethoxyphenyl)methylidene]-3-methylbutanal
CID 79016965
(E)-2-bromo-3-(2,4-dimethoxyphenyl)prop-2-enal
CID 143192374
propan-2-yl (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-3-oxobutanoate
CID 21237148
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(4-methoxyphenyl)hexanamide
CID 72548867
2-[(2,4-dimethoxyphenyl)methylidene]-N,N'-diphenylpropanediamide
CID 9446851
7-(4-ethyl-3-methylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 77160649
(2R,3R,4R,5S)-6-[(4-methoxyphenyl)methylideneamino]hexane-1,2,3,4,5-pentol
CID 24774769
7-(3-bromophenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 175044347
(E)-4-(2,4-dimethoxyphenyl)-3-methyl-N-propylbut-3-en-2-amine
CID 103093699

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The IUPAC name of (2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol (CID 130234240) is (2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol is COc1ccc(C=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(OC)c1.
What is the InChIKey of (2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The InChIKey is BJDMXYRLBIWKSQ-FAAHXZRKSA-N. The full InChI is InChI=1S/C15H22O8/c1-22-9-4-3-8(12(6-9)23-2)5-10(17)13(19)15(21)14(20)11(18)7-16/h3-6,11,13-21H,7H2,1-2H3/t11-,13+,14-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol?
(2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol has a molecular weight of 330.33 g/mol, XLogP of -0.96, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-7-(2,4-dimethoxyphenyl)hept-6-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 130234240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).