2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one

C28H48O4 — CID 163118330

IUPAC2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one
SMILESCC(C)C(C)CCC(C)C1CCC(C2=CC(O)C3CC(O)CCC3(C)C2=O)C1(C)CCO
InChIInChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h16-20,22-25,29-31H,7-15H2,1-6H3
InChIKeyAQDGFQVOOUYFIC-UHFFFAOYSA-N
MW448.69 g/mol
LogP5.15
Rot. Bonds8

About 2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one

2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one (PubChem CID 163118330) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is 2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one
PubChem CID163118330
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one
SMILESCC(C)C(C)CCC(C)C1CCC(C2=CC(O)C3CC(O)CCC3(C)C2=O)C1(C)CCO
InChIInChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h16-20,22-25,29-31H,7-15H2,1-6H3
InChIKeyAQDGFQVOOUYFIC-UHFFFAOYSA-N
XLogP5.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one with MolForge

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Related Compounds

4,6-dihydroxy-2-[3-(2-hydroxy-5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one
CID 163112938
[(2S,4aS,8S,8aS)-8-hydroxy-6-[(1R,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylideneheptan-2-yl]cyclopentyl]-4a-methyl-5-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate
CID 52918007
(4aS)-3-[(2R,3R)-3-[(2R)-5,6-dimethylheptan-2-yl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-7-hydroxy-4a-methyl-2,3,5,6,7,8-hexahydro-1aH-naphtho[4,4a-b]oxiren-4-one
CID 90789431
17-(5,6-dimethylheptan-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 73229505
(3R,5S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262070
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 71307326
(3R,5S,8R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125029996
(3R,5S)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23425988
(3S,8R,10S,13R)-17-[(5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46783688
(3R,5R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91750284

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one?
The IUPAC name of 2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one (CID 163118330) is 2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one.
What is the SMILES notation for 2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one?
The canonical SMILES for 2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one is CC(C)C(C)CCC(C)C1CCC(C2=CC(O)C3CC(O)CCC3(C)C2=O)C1(C)CCO.
What is the InChIKey of 2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one?
The InChIKey is AQDGFQVOOUYFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c1-17(2)18(3)7-8-19(4)22-9-10-23(27(22,5)13-14-29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h16-20,22-25,29-31H,7-15H2,1-6H3.
What are the key properties of 2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one?
2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one has a molecular weight of 448.69 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,6-dimethylheptan-2-yl)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4,6-dihydroxy-8a-methyl-4,4a,5,6,7,8-hexahydronaphthalen-1-one is sourced from PubChem (CID 163118330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).