(8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol

C15H26O3 — CID 11021448

IUPAC(8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol
SMILESCC(C)(C)O[C@H]1CCCC2=CC(O)C(O)C[C@@]21C
InChIInChI=1S/C15H26O3/c1-14(2,3)18-13-7-5-6-10-8-11(16)12(17)9-15(10,13)4/h8,11-13,16-17H,5-7,9H2,1-4H3/t11?,12?,13-,15-/m0/s1
InChIKeyKDRXCWXFTDEYIW-DVTFPSANSA-N
MW254.37 g/mol
LogP2.41
Rot. Bonds1

About (8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol

(8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol (PubChem CID 11021448) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol.

Molecular Properties

Compound Name(8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol
PubChem CID11021448
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol
SMILESCC(C)(C)O[C@H]1CCCC2=CC(O)C(O)C[C@@]21C
InChIInChI=1S/C15H26O3/c1-14(2,3)18-13-7-5-6-10-8-11(16)12(17)9-15(10,13)4/h8,11-13,16-17H,5-7,9H2,1-4H3/t11?,12?,13-,15-/m0/s1
InChIKeyKDRXCWXFTDEYIW-DVTFPSANSA-N
XLogP2.41
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
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 (8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol?
The IUPAC name of (8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol (CID 11021448) is (8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol.
What is the SMILES notation for (8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol?
The canonical SMILES for (8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol is CC(C)(C)O[C@H]1CCCC2=CC(O)C(O)C[C@@]21C.
What is the InChIKey of (8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol?
The InChIKey is KDRXCWXFTDEYIW-DVTFPSANSA-N. The full InChI is InChI=1S/C15H26O3/c1-14(2,3)18-13-7-5-6-10-8-11(16)12(17)9-15(10,13)4/h8,11-13,16-17H,5-7,9H2,1-4H3/t11?,12?,13-,15-/m0/s1.
What are the key properties of (8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol?
(8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol has a molecular weight of 254.37 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol is sourced from PubChem (CID 11021448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).