(4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

C15H22O — CID 637423

IUPAC(4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
SMILESC=C1CC[C@@H](C(C)C)[C@@H]2C=C(C)C(=O)C[C@H]12
InChIInChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7,9,12-14H,3,5-6,8H2,1-2,4H3/t12-,13+,14-/m0/s1
InChIKeyQUTSKAAVYUOEQA-MJBXVCDLSA-N
MW218.34 g/mol
LogP3.76
Rot. Bonds1

About (4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

(4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one (PubChem CID 637423) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
PubChem CID637423
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
SMILESC=C1CC[C@@H](C(C)C)[C@@H]2C=C(C)C(=O)C[C@H]12
InChIInChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7,9,12-14H,3,5-6,8H2,1-2,4H3/t12-,13+,14-/m0/s1
InChIKeyQUTSKAAVYUOEQA-MJBXVCDLSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 73190634
8-methoxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 72815139
(3S,3aS,4S,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
CID 14414551
(2S)-2-[(1S,4aS,8aS)-7-methyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propan-1-ol
CID 162909825
(3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
CID 162880118
(4R)-2-methyl-4-propan-2-ylcyclopent-2-en-1-one
CID 10486910
8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 56661048
(2R)-2-[(4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 171319726
2-[(1R,4aS,8aS)-7-methoxycarbonyl-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid
CID 154790564
(4R,5S)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 15287259
(4R,5R)-4-(dimethoxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-one
CID 11117756
8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one
CID 13300880

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The IUPAC name of (4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one (CID 637423) is (4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one is C=C1CC[C@@H](C(C)C)[C@@H]2C=C(C)C(=O)C[C@H]12.
What is the InChIKey of (4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The InChIKey is QUTSKAAVYUOEQA-MJBXVCDLSA-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/h7,9,12-14H,3,5-6,8H2,1-2,4H3/t12-,13+,14-/m0/s1.
What are the key properties of (4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
(4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-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 (4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 637423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).