(1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol

C15H28O3 — CID 10801091

IUPAC(1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol
SMILESCC(C)[C@@H]1CC[C@@](C)(O)[C@]2(O)[C@@H](O)C[C@@H](C)C[C@@H]12
InChIInChI=1S/C15H28O3/c1-9(2)11-5-6-14(4,17)15(18)12(11)7-10(3)8-13(15)16/h9-13,16-18H,5-8H2,1-4H3/t10-,11-,12-,13-,14+,15+/m0/s1
InChIKeyNOMPOPNILJKBDF-GXYBRJDSSA-N
MW256.39 g/mol
LogP1.94
Rot. Bonds1

About (1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol

(1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol (PubChem CID 10801091) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol.

Molecular Properties

Compound Name(1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol
PubChem CID10801091
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol
SMILESCC(C)[C@@H]1CC[C@@](C)(O)[C@]2(O)[C@@H](O)C[C@@H](C)C[C@@H]12
InChIInChI=1S/C15H28O3/c1-9(2)11-5-6-14(4,17)15(18)12(11)7-10(3)8-13(15)16/h9-13,16-18H,5-8H2,1-4H3/t10-,11-,12-,13-,14+,15+/m0/s1
InChIKeyNOMPOPNILJKBDF-GXYBRJDSSA-N
XLogP1.94
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol?
The IUPAC name of (1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol (CID 10801091) is (1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol.
What is the SMILES notation for (1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol?
The canonical SMILES for (1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol is CC(C)[C@@H]1CC[C@@](C)(O)[C@]2(O)[C@@H](O)C[C@@H](C)C[C@@H]12.
What is the InChIKey of (1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol?
The InChIKey is NOMPOPNILJKBDF-GXYBRJDSSA-N. The full InChI is InChI=1S/C15H28O3/c1-9(2)11-5-6-14(4,17)15(18)12(11)7-10(3)8-13(15)16/h9-13,16-18H,5-8H2,1-4H3/t10-,11-,12-,13-,14+,15+/m0/s1.
What are the key properties of (1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol?
(1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol has a molecular weight of 256.39 g/mol, XLogP of 1.94, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4aS,5S,8R,8aR)-3,8-dimethyl-5-propan-2-yl-1,2,3,4,4a,5,6,7-octahydronaphthalene-1,8,8a-triol is sourced from PubChem (CID 10801091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).