(4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one

C15H20O2 — CID 139588469

IUPAC(4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one
SMILESC[C@H]1CCC=C2C(=O)C=C[C@H]([C@]3(C)CO3)[C@@]21C
InChIInChI=1S/C15H20O2/c1-10-5-4-6-11-12(16)7-8-13(15(10,11)3)14(2)9-17-14/h6-8,10,13H,4-5,9H2,1-3H3/t10-,13+,14-,15+/m0/s1
InChIKeyMFELRXPRKQWSKK-OADPDTJPSA-N
MW232.32 g/mol
LogP2.89
Rot. Bonds1

About (4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one

(4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one (PubChem CID 139588469) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one.

Molecular Properties

Compound Name(4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one
PubChem CID139588469
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one
SMILESC[C@H]1CCC=C2C(=O)C=C[C@H]([C@]3(C)CO3)[C@@]21C
InChIInChI=1S/C15H20O2/c1-10-5-4-6-11-12(16)7-8-13(15(10,11)3)14(2)9-17-14/h6-8,10,13H,4-5,9H2,1-3H3/t10-,13+,14-,15+/m0/s1
InChIKeyMFELRXPRKQWSKK-OADPDTJPSA-N
XLogP2.89
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.89
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 (4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one?
The IUPAC name of (4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one (CID 139588469) is (4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one.
What is the SMILES notation for (4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one?
The canonical SMILES for (4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one is C[C@H]1CCC=C2C(=O)C=C[C@H]([C@]3(C)CO3)[C@@]21C.
What is the InChIKey of (4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one?
The InChIKey is MFELRXPRKQWSKK-OADPDTJPSA-N. The full InChI is InChI=1S/C15H20O2/c1-10-5-4-6-11-12(16)7-8-13(15(10,11)3)14(2)9-17-14/h6-8,10,13H,4-5,9H2,1-3H3/t10-,13+,14-,15+/m0/s1.
What are the key properties of (4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one?
(4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one has a molecular weight of 232.32 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5S)-4a,5-dimethyl-4-[(2R)-2-methyloxiran-2-yl]-4,5,6,7-tetrahydronaphthalen-1-one is sourced from PubChem (CID 139588469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).