(5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol

C17H24O3 — CID 101408608

IUPAC(5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol
SMILESC=CC(O)C[C@@](C)(C=C)c1ccc(C)c(OC)c1OC
InChIInChI=1S/C17H24O3/c1-7-13(18)11-17(4,8-2)14-10-9-12(3)15(19-5)16(14)20-6/h7-10,13,18H,1-2,11H2,3-6H3/t13?,17-/m1/s1
InChIKeyNCBVBRDEIOAJJZ-LRHAYUFXSA-N
MW276.38 g/mol
LogP3.39
Rot. Bonds7

About (5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol

(5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol (PubChem CID 101408608) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol.

Molecular Properties

Compound Name(5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol
PubChem CID101408608
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol
SMILESC=CC(O)C[C@@](C)(C=C)c1ccc(C)c(OC)c1OC
InChIInChI=1S/C17H24O3/c1-7-13(18)11-17(4,8-2)14-10-9-12(3)15(19-5)16(14)20-6/h7-10,13,18H,1-2,11H2,3-6H3/t13?,17-/m1/s1
InChIKeyNCBVBRDEIOAJJZ-LRHAYUFXSA-N
XLogP3.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol?
The IUPAC name of (5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol (CID 101408608) is (5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol.
What is the SMILES notation for (5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol?
The canonical SMILES for (5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol is C=CC(O)C[C@@](C)(C=C)c1ccc(C)c(OC)c1OC.
What is the InChIKey of (5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol?
The InChIKey is NCBVBRDEIOAJJZ-LRHAYUFXSA-N. The full InChI is InChI=1S/C17H24O3/c1-7-13(18)11-17(4,8-2)14-10-9-12(3)15(19-5)16(14)20-6/h7-10,13,18H,1-2,11H2,3-6H3/t13?,17-/m1/s1.
What are the key properties of (5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol?
(5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol has a molecular weight of 276.38 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,3-dimethoxy-4-methylphenyl)-5-methylhepta-1,6-dien-3-ol is sourced from PubChem (CID 101408608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).