4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one

C22H34O5 — CID 143619632

IUPAC4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one
SMILESCCC1=CC(=O)C=CC1(C)C1CC(CC)C(C)([C@@](C)(O)C(=O)CO)CC1O
InChIInChI=1S/C22H34O5/c1-6-14-10-16(24)8-9-20(14,3)17-11-15(7-2)21(4,12-18(17)25)22(5,27)19(26)13-23/h8-10,15,17-18,23,25,27H,6-7,11-13H2,1-5H3/t15?,17?,18?,20?,21?,22-/m0/s1
InChIKeyRQQZJDWOGQHQIE-AVUBOYTFSA-N
MW378.51 g/mol
LogP2.58
Rot. Bonds6

About 4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one

4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 143619632) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one
PubChem CID143619632
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one
SMILESCCC1=CC(=O)C=CC1(C)C1CC(CC)C(C)([C@@](C)(O)C(=O)CO)CC1O
InChIInChI=1S/C22H34O5/c1-6-14-10-16(24)8-9-20(14,3)17-11-15(7-2)21(4,12-18(17)25)22(5,27)19(26)13-23/h8-10,15,17-18,23,25,27H,6-7,11-13H2,1-5H3/t15?,17?,18?,20?,21?,22-/m0/s1
InChIKeyRQQZJDWOGQHQIE-AVUBOYTFSA-N
XLogP2.58
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one with MolForge

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Related Compounds

[2-[5-(2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl)-6,7a-dihydroxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-oxoethyl] 3-[(2-amino-3-methylbutanoyl)amino]oxy-2-methylbutanoate
CID 170739816
(6R,8R,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 138394139
[2-[(3aR,4aR,6S,7S,8aS,8bS)-6-[(1R)-2-ethyl-1-methyl-4-oxocyclohexa-2,5-dien-1-yl]-7-hydroxy-8a-methyl-2-propyl-4,4a,5,6,7,8-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-8b-yl]-2-oxoethyl] N-(2-hydrazinyl-2-oxoethyl)carbamate
CID 139308516
(6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 56623712
(8S,9S,10R,13S,14S,16S,17R)-16-(fluoromethyl)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 18657711
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57243640
4-[6,7a-dihydroxy-1-(2-hydroxyacetyl)-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-3-ethyl-4-methylcyclohex-2-en-1-one
CID 154694764
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22802007
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
(8S,10S,11S,13S,14S)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-[(2-methylpropan-2-yl)oxy]-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 139474255
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18338556
(8S,9S,10R,13S,14S,17R)-7-bromo-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70616425

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one (CID 143619632) is 4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one is CCC1=CC(=O)C=CC1(C)C1CC(CC)C(C)([C@@](C)(O)C(=O)CO)CC1O.
What is the InChIKey of 4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is RQQZJDWOGQHQIE-AVUBOYTFSA-N. The full InChI is InChI=1S/C22H34O5/c1-6-14-10-16(24)8-9-20(14,3)17-11-15(7-2)21(4,12-18(17)25)22(5,27)19(26)13-23/h8-10,15,17-18,23,25,27H,6-7,11-13H2,1-5H3/t15?,17?,18?,20?,21?,22-/m0/s1.
What are the key properties of 4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one?
4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 378.51 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2,4-dihydroxy-3-oxobutan-2-yl]-5-ethyl-2-hydroxy-4-methylcyclohexyl]-3-ethyl-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 143619632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).