(4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

C15H26O2 — CID 156581668

IUPAC(4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESCC(C)[C@@H]1C[C@@]2(C)[C@H](C[C@@H]1O)C(=O)CC[C@@H]2C
InChIInChI=1S/C15H26O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h9-12,14,17H,5-8H2,1-4H3/t10-,11-,12+,14-,15+/m0/s1
InChIKeyWPOHFKODZHGIEO-ZZVJUGKHSA-N
MW238.37 g/mol
LogP3.03
Rot. Bonds1

About (4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one

(4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (PubChem CID 156581668) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
PubChem CID156581668
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
SMILESCC(C)[C@@H]1C[C@@]2(C)[C@H](C[C@@H]1O)C(=O)CC[C@@H]2C
InChIInChI=1S/C15H26O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h9-12,14,17H,5-8H2,1-4H3/t10-,11-,12+,14-,15+/m0/s1
InChIKeyWPOHFKODZHGIEO-ZZVJUGKHSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The IUPAC name of (4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one (CID 156581668) is (4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one.
What is the SMILES notation for (4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The canonical SMILES for (4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is CC(C)[C@@H]1C[C@@]2(C)[C@H](C[C@@H]1O)C(=O)CC[C@@H]2C.
What is the InChIKey of (4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
The InChIKey is WPOHFKODZHGIEO-ZZVJUGKHSA-N. The full InChI is InChI=1S/C15H26O2/c1-9(2)11-8-15(4)10(3)5-6-13(16)12(15)7-14(11)17/h9-12,14,17H,5-8H2,1-4H3/t10-,11-,12+,14-,15+/m0/s1.
What are the key properties of (4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one?
(4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one has a molecular weight of 238.37 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6S,7S,8aS)-7-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one is sourced from PubChem (CID 156581668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).