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

C15H26O3 — CID 101405774

IUPAC(1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol
SMILESCC1=CC[C@@H](O)[C@]2(C)CC[C@@](O)(C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H26O3/c1-10-5-6-12(16)14(4)7-8-15(18,9-11(10)14)13(2,3)17/h5,11-12,16-18H,6-9H2,1-4H3/t11-,12+,14+,15-/m0/s1
InChIKeyJYAFOWYMYJPOAV-MXYBEHONSA-N
MW254.37 g/mol
LogP2.01
Rot. Bonds1

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

(1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol (PubChem CID 101405774) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol.

Molecular Properties

Compound Name(1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol
PubChem CID101405774
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol
SMILESCC1=CC[C@@H](O)[C@]2(C)CC[C@@](O)(C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H26O3/c1-10-5-6-12(16)14(4)7-8-15(18,9-11(10)14)13(2,3)17/h5,11-12,16-18H,6-9H2,1-4H3/t11-,12+,14+,15-/m0/s1
InChIKeyJYAFOWYMYJPOAV-MXYBEHONSA-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,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol?
The IUPAC name of (1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol (CID 101405774) is (1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol.
What is the SMILES notation for (1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol?
The canonical SMILES for (1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol is CC1=CC[C@@H](O)[C@]2(C)CC[C@@](O)(C(C)(C)O)C[C@@H]12.
What is the InChIKey of (1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol?
The InChIKey is JYAFOWYMYJPOAV-MXYBEHONSA-N. The full InChI is InChI=1S/C15H26O3/c1-10-5-6-12(16)14(4)7-8-15(18,9-11(10)14)13(2,3)17/h5,11-12,16-18H,6-9H2,1-4H3/t11-,12+,14+,15-/m0/s1.
What are the key properties of (1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol?
(1R,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-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,4aS,6S,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,4a,5,7,8-hexahydronaphthalene-1,6-diol is sourced from PubChem (CID 101405774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).