(3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one

C15H22O — CID 10921986

IUPAC(3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
SMILESCC1=CC[C@H](C(C)C)[C@H]2C[C@H](C)C(=O)C=C12
InChIInChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5,8-9,11-12,14H,6-7H2,1-4H3/t11-,12+,14+/m0/s1
InChIKeyMTZVTPNRLNIWQL-OUCADQQQSA-N
MW218.34 g/mol
LogP3.76
Rot. Bonds1

About (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one

(3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one (PubChem CID 10921986) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
PubChem CID10921986
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one
SMILESCC1=CC[C@H](C(C)C)[C@H]2C[C@H](C)C(=O)C=C12
InChIInChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5,8-9,11-12,14H,6-7H2,1-4H3/t11-,12+,14+/m0/s1
InChIKeyMTZVTPNRLNIWQL-OUCADQQQSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one with MolForge

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Related Compounds

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CID 61935
Nerone
CID 35785
(+)-Piperitone
CID 61362
Dihydro-alpha-ionone
CID 35821
Dehydrofukinone
CID 177072
5-Isopropyl-8-methylnona-6,8-dien-2-one, (R-(E))-
CID 16058296
2-Methyl-5-(propan-2-yl)cyclohex-2-en-1-one
CID 521267
Carvotanacetone
CID 6432475
2-(2-(4-Methylcyclohex-3-en-1-yl)propyl)cyclopentan-1-one
CID 175661

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The IUPAC name of (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one (CID 10921986) is (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one.
What is the SMILES notation for (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The canonical SMILES for (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one is CC1=CC[C@H](C(C)C)[C@H]2C[C@H](C)C(=O)C=C12.
What is the InChIKey of (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
The InChIKey is MTZVTPNRLNIWQL-OUCADQQQSA-N. The full InChI is InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5,8-9,11-12,14H,6-7H2,1-4H3/t11-,12+,14+/m0/s1.
What are the key properties of (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one?
(3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one has a molecular weight of 218.34 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,5R)-3,8-dimethyl-5-propan-2-yl-4,4a,5,6-tetrahydro-3H-naphthalen-2-one is sourced from PubChem (CID 10921986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).