(4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione

C15H24O3 — CID 156581655

IUPAC(4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione
SMILESCC(C)[C@@]1(O)C[C@@]2(C)[C@H](CC1=O)C(=O)CC[C@@H]2C
InChIInChI=1S/C15H24O3/c1-9(2)15(18)8-14(4)10(3)5-6-12(16)11(14)7-13(15)17/h9-11,18H,5-8H2,1-4H3/t10-,11+,14+,15-/m0/s1
InChIKeyDHFJOJSLTRAUFK-DRABBMOASA-N
MW252.35 g/mol
LogP2.36
Rot. Bonds1

About (4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione

(4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione (PubChem CID 156581655) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione.

Molecular Properties

Compound Name(4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione
PubChem CID156581655
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione
SMILESCC(C)[C@@]1(O)C[C@@]2(C)[C@H](CC1=O)C(=O)CC[C@@H]2C
InChIInChI=1S/C15H24O3/c1-9(2)15(18)8-14(4)10(3)5-6-12(16)11(14)7-13(15)17/h9-11,18H,5-8H2,1-4H3/t10-,11+,14+,15-/m0/s1
InChIKeyDHFJOJSLTRAUFK-DRABBMOASA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione with MolForge

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Launch Full Analysis

Related Compounds

(4S,4aR,6S,8aS)-4,4a-dimethyl-6-propan-2-yl-3,4,5,6,8,8a-hexahydro-2H-naphthalene-1,7-dione
CID 156581651
cis-(2S,5R)-2-hydroxy-5-methyl-2-propan-2-ylcyclohexan-1-one
CID 102456019
4,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-one
CID 130036798
3a,4-dimethyl-2,3,4,5,6,6a-hexahydropentalen-1-one
CID 130038182
(3S,7S,7aR)-3-ethenyl-7,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11679968
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
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1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693
(1R,2S,6S)-1,2-dimethylbicyclo[4.2.0]octan-7-one
CID 10898883
(1S,4R,5S,8S)-4-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione
CID 10800820
3,4a,5-trimethyl-3a,4,5,6,7,8a,9,9a-octahydro-3H-benzo[f][1]benzofuran-2,8-dione
CID 163113077
4,5-dimethyl-4-propan-2-ylpyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione?
The IUPAC name of (4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione (CID 156581655) is (4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione.
What is the SMILES notation for (4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione?
The canonical SMILES for (4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione is CC(C)[C@@]1(O)C[C@@]2(C)[C@H](CC1=O)C(=O)CC[C@@H]2C.
What is the InChIKey of (4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione?
The InChIKey is DHFJOJSLTRAUFK-DRABBMOASA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)15(18)8-14(4)10(3)5-6-12(16)11(14)7-13(15)17/h9-11,18H,5-8H2,1-4H3/t10-,11+,14+,15-/m0/s1.
What are the key properties of (4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione?
(4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione has a molecular weight of 252.35 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6S,8aS)-6-hydroxy-4,4a-dimethyl-6-propan-2-yl-2,3,4,5,8,8a-hexahydronaphthalene-1,7-dione is sourced from PubChem (CID 156581655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).