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

C14H24O2 — CID 163038015

IUPAC(2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one
SMILESCC1(C)CCC[C@]2(C)C(=O)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C14H24O2/c1-12(2)7-5-8-13(3)10(12)6-9-14(4,16)11(13)15/h10,16H,5-9H2,1-4H3/t10-,13-,14+/m0/s1
InChIKeyKXQDMRUVBISRKM-LEWSCRJBSA-N
MW224.34 g/mol
LogP2.93
Rot. Bonds

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

(2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one (PubChem CID 163038015) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one
PubChem CID163038015
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one
SMILESCC1(C)CCC[C@]2(C)C(=O)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C14H24O2/c1-12(2)7-5-8-13(3)10(12)6-9-14(4,16)11(13)15/h10,16H,5-9H2,1-4H3/t10-,13-,14+/m0/s1
InChIKeyKXQDMRUVBISRKM-LEWSCRJBSA-N
XLogP2.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one?
The IUPAC name of (2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one (CID 163038015) is (2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one.
What is the SMILES notation for (2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one?
The canonical SMILES for (2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one is CC1(C)CCC[C@]2(C)C(=O)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of (2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one?
The InChIKey is KXQDMRUVBISRKM-LEWSCRJBSA-N. The full InChI is InChI=1S/C14H24O2/c1-12(2)7-5-8-13(3)10(12)6-9-14(4,16)11(13)15/h10,16H,5-9H2,1-4H3/t10-,13-,14+/m0/s1.
What are the key properties of (2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one?
(2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one has a molecular weight of 224.34 g/mol, XLogP of 2.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one is sourced from PubChem (CID 163038015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).