(4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one

C15H22O2 — CID 11458978

IUPAC(4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@@H]1CC(=O)C=C2CC[C@@H]([C@@]3(C)CO3)C[C@]21C
InChIInChI=1S/C15H22O2/c1-10-6-13(16)7-11-4-5-12(8-14(10,11)2)15(3)9-17-15/h7,10,12H,4-6,8-9H2,1-3H3/t10-,12-,14+,15-/m1/s1
InChIKeyJUWSZKSYEBPKOW-WAZAZEMKSA-N
MW234.34 g/mol
LogP3.12
Rot. Bonds1

About (4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one

(4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 11458978) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID11458978
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESC[C@@H]1CC(=O)C=C2CC[C@@H]([C@@]3(C)CO3)C[C@]21C
InChIInChI=1S/C15H22O2/c1-10-6-13(16)7-11-4-5-12(8-14(10,11)2)15(3)9-17-15/h7,10,12H,4-6,8-9H2,1-3H3/t10-,12-,14+,15-/m1/s1
InChIKeyJUWSZKSYEBPKOW-WAZAZEMKSA-N
XLogP3.12
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of (4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 11458978) is (4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for (4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for (4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is C[C@@H]1CC(=O)C=C2CC[C@@H]([C@@]3(C)CO3)C[C@]21C.
What is the InChIKey of (4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is JUWSZKSYEBPKOW-WAZAZEMKSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-6-13(16)7-11-4-5-12(8-14(10,11)2)15(3)9-17-15/h7,10,12H,4-6,8-9H2,1-3H3/t10-,12-,14+,15-/m1/s1.
What are the key properties of (4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one?
(4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 234.34 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6R)-4,4a-dimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 11458978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).