2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol

C15H26O3 — CID 163115316

IUPAC2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol
SMILESCC1=C2CC(C(CO)CO)CCC2(CO)CCC1
InChIInChI=1S/C15H26O3/c1-11-3-2-5-15(10-18)6-4-12(7-14(11)15)13(8-16)9-17/h12-13,16-18H,2-10H2,1H3
InChIKeyXJCYYADKPBKWKT-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.87
Rot. Bonds4

About 2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol

2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol (PubChem CID 163115316) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol
PubChem CID163115316
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol
SMILESCC1=C2CC(C(CO)CO)CCC2(CO)CCC1
InChIInChI=1S/C15H26O3/c1-11-3-2-5-15(10-18)6-4-12(7-14(11)15)13(8-16)9-17/h12-13,16-18H,2-10H2,1H3
InChIKeyXJCYYADKPBKWKT-UHFFFAOYSA-N
XLogP1.87
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4a-(hydroxymethyl)-1-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 130126279
2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 162970925
2-(4a,8-dimethyl-1,3,4,5,6,7-hexahydronaphthalen-2-ylidene)propane-1,3-diol
CID 162800944
4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 73120799
(2S)-2-cyclooctylbutan-1-ol
CID 122210665
methyl 2-[(2S,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
CID 101086251
1-(2,6,6-trimethylcyclohexen-1-yl)ethanol
CID 539545
(1S,6R)-1-(hydroxymethyl)bicyclo[4.2.1]nonan-2-one
CID 10678692
[1-(5-methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclobutyl]methanol
CID 116989541
2-[(3R)-3-methylcyclohexyl]propane-1,3-diol;propane
CID 168973944
[1-(2,4,6-trimethylphenyl)cyclobutyl]methanol
CID 116963739
[(6S)-6-(2,6,6-trimethylcyclohexen-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]methanol
CID 101124373

Frequently Asked Questions

What is the IUPAC name of 2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol?
The IUPAC name of 2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol (CID 163115316) is 2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol?
The canonical SMILES for 2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol is CC1=C2CC(C(CO)CO)CCC2(CO)CCC1.
What is the InChIKey of 2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol?
The InChIKey is XJCYYADKPBKWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-11-3-2-5-15(10-18)6-4-12(7-14(11)15)13(8-16)9-17/h12-13,16-18H,2-10H2,1H3.
What are the key properties of 2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol?
2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol has a molecular weight of 254.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4a-(hydroxymethyl)-8-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propane-1,3-diol is sourced from PubChem (CID 163115316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).