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

C15H24O2 — CID 102179892

IUPAC(2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one
SMILESCC1=C2C(=O)[C@@](O)(C(C)C)CC[C@]2(C)CCC1
InChIInChI=1S/C15H24O2/c1-10(2)15(17)9-8-14(4)7-5-6-11(3)12(14)13(15)16/h10,17H,5-9H2,1-4H3/t14-,15-/m0/s1
InChIKeyZANHXCFRKGGJIZ-GJZGRUSLSA-N
MW236.35 g/mol
LogP3.24
Rot. Bonds1

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

(2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one (PubChem CID 102179892) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one.

Molecular Properties

Compound Name(2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one
PubChem CID102179892
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one
SMILESCC1=C2C(=O)[C@@](O)(C(C)C)CC[C@]2(C)CCC1
InChIInChI=1S/C15H24O2/c1-10(2)15(17)9-8-14(4)7-5-6-11(3)12(14)13(15)16/h10,17H,5-9H2,1-4H3/t14-,15-/m0/s1
InChIKeyZANHXCFRKGGJIZ-GJZGRUSLSA-N
XLogP3.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one?
The IUPAC name of (2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one (CID 102179892) is (2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one.
What is the SMILES notation for (2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one?
The canonical SMILES for (2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one is CC1=C2C(=O)[C@@](O)(C(C)C)CC[C@]2(C)CCC1.
What is the InChIKey of (2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one?
The InChIKey is ZANHXCFRKGGJIZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)15(17)9-8-14(4)7-5-6-11(3)12(14)13(15)16/h10,17H,5-9H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of (2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one?
(2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one has a molecular weight of 236.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-one is sourced from PubChem (CID 102179892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).