(3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol

C17H28O4 — CID 15839040

IUPAC(3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
SMILESCCCCC[C@H](O)C[C@@H](O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15-/m0/s1
InChIKeyQYXKQNMJTHPKBP-GJZGRUSLSA-N
MW296.41 g/mol
LogP3.03
Rot. Bonds10

About (3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol

(3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol (PubChem CID 15839040) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol.

Molecular Properties

Compound Name(3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
PubChem CID15839040
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
SMILESCCCCC[C@H](O)C[C@@H](O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15-/m0/s1
InChIKeyQYXKQNMJTHPKBP-GJZGRUSLSA-N
XLogP3.03
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol?
The IUPAC name of (3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol (CID 15839040) is (3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol.
What is the SMILES notation for (3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol?
The canonical SMILES for (3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol is CCCCC[C@H](O)C[C@@H](O)CCc1ccc(O)c(OC)c1.
What is the InChIKey of (3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol?
The InChIKey is QYXKQNMJTHPKBP-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H28O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14-15,18-20H,3-7,9,12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol?
(3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol has a molecular weight of 296.41 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol is sourced from PubChem (CID 15839040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).