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

C15H26O3 — CID 15386601

IUPAC(2R,3R,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=C[C@@H](O)[C@H](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+/m1/s1
InChIKeyKDRXCWXFTDEYIW-CXTNEJHOSA-N
MW254.37 g/mol
LogP2.41
Rot. Bonds1

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

(2R,3R,8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol (PubChem CID 15386601) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2R,3R,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(2R,3R,8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol
PubChem CID15386601
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(2R,3R,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=C[C@@H](O)[C@H](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+/m1/s1
InChIKeyKDRXCWXFTDEYIW-CXTNEJHOSA-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 (2R,3R,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 (2R,3R,8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol (CID 15386601) is (2R,3R,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 (2R,3R,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 (2R,3R,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=C[C@@H](O)[C@H](O)C[C@@]21C.
What is the InChIKey of (2R,3R,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-CXTNEJHOSA-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+/m1/s1.
What are the key properties of (2R,3R,8S,8aS)-8a-methyl-8-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol?
(2R,3R,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 (2R,3R,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 15386601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).