(1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol

C15H28O4 — CID 162852987

IUPAC(1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol
SMILESCC(C)(O)[C@@]1(O)CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@H]2C1
InChIInChI=1S/C15H28O4/c1-12(2,17)15(19)8-7-13(3)10(9-15)14(4,18)6-5-11(13)16/h10-11,16-19H,5-9H2,1-4H3/t10-,11+,13+,14-,15+/m0/s1
InChIKeyYPUMRFQHFUVFJA-RFBJSHEKSA-N
MW272.38 g/mol
LogP1.20
Rot. Bonds1

About (1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol

(1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol (PubChem CID 162852987) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol.

Molecular Properties

Compound Name(1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol
PubChem CID162852987
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol
SMILESCC(C)(O)[C@@]1(O)CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@H]2C1
InChIInChI=1S/C15H28O4/c1-12(2,17)15(19)8-7-13(3)10(9-15)14(4,18)6-5-11(13)16/h10-11,16-19H,5-9H2,1-4H3/t10-,11+,13+,14-,15+/m0/s1
InChIKeyYPUMRFQHFUVFJA-RFBJSHEKSA-N
XLogP1.20
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol?
The IUPAC name of (1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol (CID 162852987) is (1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol.
What is the SMILES notation for (1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol?
The canonical SMILES for (1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol is CC(C)(O)[C@@]1(O)CC[C@@]2(C)[C@H](O)CC[C@](C)(O)[C@H]2C1.
What is the InChIKey of (1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol?
The InChIKey is YPUMRFQHFUVFJA-RFBJSHEKSA-N. The full InChI is InChI=1S/C15H28O4/c1-12(2,17)15(19)8-7-13(3)10(9-15)14(4,18)6-5-11(13)16/h10-11,16-19H,5-9H2,1-4H3/t10-,11+,13+,14-,15+/m0/s1.
What are the key properties of (1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol?
(1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol has a molecular weight of 272.38 g/mol, XLogP of 1.20, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aS,6R,8aR)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4a,5,7,8-hexahydro-1H-naphthalene-1,4,6-triol is sourced from PubChem (CID 162852987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).