6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one

C16H28O2 — CID 123620092

IUPAC6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCCC(C)C1CCC2CC(=O)CCC2(C)C1(C)O
InChIInChI=1S/C16H28O2/c1-5-11(2)14-7-6-12-10-13(17)8-9-15(12,3)16(14,4)18/h11-12,14,18H,5-10H2,1-4H3
InChIKeyVXWMDTXZJGCGAN-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.57
Rot. Bonds2

About 6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one

6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 123620092) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one
PubChem CID123620092
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one
SMILESCCC(C)C1CCC2CC(=O)CCC2(C)C1(C)O
InChIInChI=1S/C16H28O2/c1-5-11(2)14-7-6-12-10-13(17)8-9-15(12,3)16(14,4)18/h11-12,14,18H,5-10H2,1-4H3
InChIKeyVXWMDTXZJGCGAN-UHFFFAOYSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one with MolForge

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Related Compounds

(8R,9R,10S,13R,14S)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 118905300
(5S,8R,9S,10S,13R,14S,17R)-17-butan-2-yl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70537404
(8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione
CID 53235591
(5R,8R,9S,10S,13S,14S,17R)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 155798002
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(2S)-2-[(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid;hydrate
CID 139055919
7'a-methylspiro[1,3-dioxolane-2,1'-2,3,3a,4,6,7-hexahydroindene]-5'-one
CID 13412952
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 22211699
(5R,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 86289620
4-[(5R,10S,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 162477961
(4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7055678
(5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 11872747

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of 6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one (CID 123620092) is 6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for 6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for 6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one is CCC(C)C1CCC2CC(=O)CCC2(C)C1(C)O.
What is the InChIKey of 6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is VXWMDTXZJGCGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-11(2)14-7-6-12-10-13(17)8-9-15(12,3)16(14,4)18/h11-12,14,18H,5-10H2,1-4H3.
What are the key properties of 6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one?
6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 252.40 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-5-hydroxy-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 123620092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).