(1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol

C15H26O3 — CID 139591008

IUPAC(1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol
SMILESCC(C)(O)[C@@H]1C[C@]2(C)C(=C[C@H]1O)CCC[C@@]2(C)O
InChIInChI=1S/C15H26O3/c1-13(2,17)11-9-14(3)10(8-12(11)16)6-5-7-15(14,4)18/h8,11-12,16-18H,5-7,9H2,1-4H3/t11-,12-,14-,15-/m1/s1
InChIKeyUQRWFXHGOXVIPI-QHSBEEBCSA-N
MW254.37 g/mol
LogP2.01
Rot. Bonds1

About (1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol

(1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol (PubChem CID 139591008) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol.

Molecular Properties

Compound Name(1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol
PubChem CID139591008
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol
SMILESCC(C)(O)[C@@H]1C[C@]2(C)C(=C[C@H]1O)CCC[C@@]2(C)O
InChIInChI=1S/C15H26O3/c1-13(2,17)11-9-14(3)10(8-12(11)16)6-5-7-15(14,4)18/h8,11-12,16-18H,5-7,9H2,1-4H3/t11-,12-,14-,15-/m1/s1
InChIKeyUQRWFXHGOXVIPI-QHSBEEBCSA-N
XLogP2.01
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.01
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 (1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol?
The IUPAC name of (1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol (CID 139591008) is (1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol.
What is the SMILES notation for (1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol?
The canonical SMILES for (1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol is CC(C)(O)[C@@H]1C[C@]2(C)C(=C[C@H]1O)CCC[C@@]2(C)O.
What is the InChIKey of (1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol?
The InChIKey is UQRWFXHGOXVIPI-QHSBEEBCSA-N. The full InChI is InChI=1S/C15H26O3/c1-13(2,17)11-9-14(3)10(8-12(11)16)6-5-7-15(14,4)18/h8,11-12,16-18H,5-7,9H2,1-4H3/t11-,12-,14-,15-/m1/s1.
What are the key properties of (1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol?
(1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol has a molecular weight of 254.37 g/mol, XLogP of 2.01, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol is sourced from PubChem (CID 139591008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).