1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol

C15H24O3 — CID 162972846

IUPAC1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol
SMILESCC1=CC2C(CC1O)C(C)=CC(O)C2C(C)CO
InChIInChI=1S/C15H24O3/c1-8-5-14(18)15(10(3)7-16)12-4-9(2)13(17)6-11(8)12/h4-5,10-18H,6-7H2,1-3H3
InChIKeyVBJDHIYJUUBFBR-UHFFFAOYSA-N
MW252.35 g/mol
LogP1.50
Rot. Bonds2

About 1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol

1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol (PubChem CID 162972846) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol.

Molecular Properties

Compound Name1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol
PubChem CID162972846
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol
SMILESCC1=CC2C(CC1O)C(C)=CC(O)C2C(C)CO
InChIInChI=1S/C15H24O3/c1-8-5-14(18)15(10(3)7-16)12-4-9(2)13(17)6-11(8)12/h4-5,10-18H,6-7H2,1-3H3
InChIKeyVBJDHIYJUUBFBR-UHFFFAOYSA-N
XLogP1.50
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.50
H-Bond Donors ≤ 53
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 1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol?
The IUPAC name of 1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol (CID 162972846) is 1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol.
What is the SMILES notation for 1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol?
The canonical SMILES for 1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol is CC1=CC2C(CC1O)C(C)=CC(O)C2C(C)CO.
What is the InChIKey of 1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol?
The InChIKey is VBJDHIYJUUBFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-8-5-14(18)15(10(3)7-16)12-4-9(2)13(17)6-11(8)12/h4-5,10-18H,6-7H2,1-3H3.
What are the key properties of 1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol?
1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol has a molecular weight of 252.35 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypropan-2-yl)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalene-2,6-diol is sourced from PubChem (CID 162972846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).