(4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one

C15H22O2 — CID 102519765

IUPAC(4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
SMILESC=C1CCC[C@]2(C)C(=O)C=C(C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H22O2/c1-10-6-5-7-15(4)12(10)8-11(9-13(15)16)14(2,3)17/h9,12,17H,1,5-8H2,2-4H3/t12-,15-/m0/s1
InChIKeyQDJLGPYYUWPGPQ-WFASDCNBSA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds1

About (4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one

(4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one (PubChem CID 102519765) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
PubChem CID102519765
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
SMILESC=C1CCC[C@]2(C)C(=O)C=C(C(C)(C)O)C[C@@H]12
InChIInChI=1S/C15H22O2/c1-10-6-5-7-15(4)12(10)8-11(9-13(15)16)14(2,3)17/h9,12,17H,1,5-8H2,2-4H3/t12-,15-/m0/s1
InChIKeyQDJLGPYYUWPGPQ-WFASDCNBSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol
CID 102519767
(4S,4aS,8aS)-6-(2-hydroxypropan-2-yl)-4,8a-dimethyl-2,3,4,4a,7,8-hexahydronaphthalen-1-one
CID 164628195
3-acetyl-5-hydroxy-5,8a-dimethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-one
CID 162842893
(4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 52912943
6-hydroxy-3-[2-[[1-hydroxy-4-(2-hydroxypropan-2-yl)-2-oxocyclohexyl]methoxy]propan-2-yl]-6-methylcyclohex-2-en-1-one
CID 123363519
(3aS)-3a-methyl-7-methylidene-3-propyl-4,5,6,7a-tetrahydro-1H-indene
CID 143295241
[2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
CID 162931108
(4aS,8aR)-8a-methyl-4-methylidene-6-propan-2-ylidene-2,3,4a,5,7,8-hexahydro-1H-naphthalene
CID 10655819
(3S)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 154497742
(4aR,10aR)-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163112070
(4aS,9R,10aS)-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
CID 163022006
(3S,3aR,4aS,8aR,9aR)-3-[[ethyl-[(2R)-2-hydroxy-2-phenylpropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 124837732

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one?
The IUPAC name of (4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one (CID 102519765) is (4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one.
What is the SMILES notation for (4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one?
The canonical SMILES for (4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one is C=C1CCC[C@]2(C)C(=O)C=C(C(C)(C)O)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one?
The InChIKey is QDJLGPYYUWPGPQ-WFASDCNBSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-6-5-7-15(4)12(10)8-11(9-13(15)16)14(2,3)17/h9,12,17H,1,5-8H2,2-4H3/t12-,15-/m0/s1.
What are the key properties of (4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one?
(4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-4a,6,7,8-tetrahydro-4H-naphthalen-1-one is sourced from PubChem (CID 102519765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).