(4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one

C15H24O3 — CID 101293626

IUPAC(4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one
SMILESCC1=CC(=O)[C@@]2(O)C(C)(C)CCC[C@]2(C)[C@H]1CO
InChIInChI=1S/C15H24O3/c1-10-8-12(17)15(18)13(2,3)6-5-7-14(15,4)11(10)9-16/h8,11,16,18H,5-7,9H2,1-4H3/t11-,14+,15+/m0/s1
InChIKeyRCIBRCULIFCGTO-NILFDRSVSA-N
MW252.35 g/mol
LogP2.07
Rot. Bonds1

About (4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one

(4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one (PubChem CID 101293626) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one
PubChem CID101293626
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one
SMILESCC1=CC(=O)[C@@]2(O)C(C)(C)CCC[C@]2(C)[C@H]1CO
InChIInChI=1S/C15H24O3/c1-10-8-12(17)15(18)13(2,3)6-5-7-14(15,4)11(10)9-16/h8,11,16,18H,5-7,9H2,1-4H3/t11-,14+,15+/m0/s1
InChIKeyRCIBRCULIFCGTO-NILFDRSVSA-N
XLogP2.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one?
The IUPAC name of (4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one (CID 101293626) is (4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one.
What is the SMILES notation for (4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one?
The canonical SMILES for (4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one is CC1=CC(=O)[C@@]2(O)C(C)(C)CCC[C@]2(C)[C@H]1CO.
What is the InChIKey of (4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one?
The InChIKey is RCIBRCULIFCGTO-NILFDRSVSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-8-12(17)15(18)13(2,3)6-5-7-14(15,4)11(10)9-16/h8,11,16,18H,5-7,9H2,1-4H3/t11-,14+,15+/m0/s1.
What are the key properties of (4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one?
(4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one has a molecular weight of 252.35 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aR)-8a-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-4,5,6,7-tetrahydronaphthalen-1-one is sourced from PubChem (CID 101293626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).