(4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one

C15H26O3 — CID 15098673

IUPAC(4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one
SMILESCC1(C)CC(=O)C[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C15H26O3/c1-13(2)7-10(17)8-14(3)11(13)5-6-15(4,18)12(14)9-16/h11-12,16,18H,5-9H2,1-4H3/t11-,12+,14-,15+/m0/s1
InChIKeyWNWZLODAMGFTNM-MYZSUADSSA-N
MW254.37 g/mol
LogP2.15
Rot. Bonds1

About (4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one

(4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one (PubChem CID 15098673) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one
PubChem CID15098673
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one
SMILESCC1(C)CC(=O)C[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C15H26O3/c1-13(2)7-10(17)8-14(3)11(13)5-6-15(4,18)12(14)9-16/h11-12,16,18H,5-9H2,1-4H3/t11-,12+,14-,15+/m0/s1
InChIKeyWNWZLODAMGFTNM-MYZSUADSSA-N
XLogP2.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one (CID 15098673) is (4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one is CC1(C)CC(=O)C[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of (4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one?
The InChIKey is WNWZLODAMGFTNM-MYZSUADSSA-N. The full InChI is InChI=1S/C15H26O3/c1-13(2)7-10(17)8-14(3)11(13)5-6-15(4,18)12(14)9-16/h11-12,16,18H,5-9H2,1-4H3/t11-,12+,14-,15+/m0/s1.
What are the key properties of (4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one?
(4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one has a molecular weight of 254.37 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8S,8aS)-7-hydroxy-8-(hydroxymethyl)-4,4,7,8a-tetramethyl-1,3,4a,5,6,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 15098673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).