4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one

C19H30O3 — CID 11278196

IUPAC4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(C)[C@H]1CC(O)C(O)C[C@]1(C)CCC1(C)C=CC(=O)C=C1
InChIInChI=1S/C19H30O3/c1-13(2)15-11-16(21)17(22)12-19(15,4)10-9-18(3)7-5-14(20)6-8-18/h5-8,13,15-17,21-22H,9-12H2,1-4H3/t15-,16?,17?,19+/m1/s1
InChIKeyWKVUIXZMAFXTNX-JIZBTBOESA-N
MW306.45 g/mol
LogP3.26
Rot. Bonds4

About 4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one

4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 11278196) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one
PubChem CID11278196
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(C)[C@H]1CC(O)C(O)C[C@]1(C)CCC1(C)C=CC(=O)C=C1
InChIInChI=1S/C19H30O3/c1-13(2)15-11-16(21)17(22)12-19(15,4)10-9-18(3)7-5-14(20)6-8-18/h5-8,13,15-17,21-22H,9-12H2,1-4H3/t15-,16?,17?,19+/m1/s1
InChIKeyWKVUIXZMAFXTNX-JIZBTBOESA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4a,5,6,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 59942605
1-butyl-1-methyl-2-propan-2-ylcyclopropane
CID 91325328
(4R,5R)-4,5-dihydroxycyclohepta-2,6-dien-1-one
CID 130834340
(1R,4S,4aS)-1-methyl-7-oxo-4-propan-2-yl-1,2,3,4-tetrahydronaphthalene-4a-carbonitrile
CID 132502494
6-(1-hydroxyethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320357
4-hydroperoxy-4-(2-hydroxypropyl)cyclohexa-2,5-dien-1-one
CID 101449080
(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
1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 126662145
(4bS,10aS,12S)-5-hydroxy-4a,6a,7,12-tetramethyl-5,6,7,8,9,10,10a,10b,11,12-decahydro-4bH-chrysen-2-one
CID 142963680
1-ethyl-1-methyl-2-propan-2-ylcyclopropane
CID 91445155
(2S,4S)-2-acetyl-4-methylspiro[4.5]deca-6,9-dien-8-one
CID 56837720
(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 15882108

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one (CID 11278196) is 4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one is CC(C)[C@H]1CC(O)C(O)C[C@]1(C)CCC1(C)C=CC(=O)C=C1.
What is the InChIKey of 4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is WKVUIXZMAFXTNX-JIZBTBOESA-N. The full InChI is InChI=1S/C19H30O3/c1-13(2)15-11-16(21)17(22)12-19(15,4)10-9-18(3)7-5-14(20)6-8-18/h5-8,13,15-17,21-22H,9-12H2,1-4H3/t15-,16?,17?,19+/m1/s1.
What are the key properties of 4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one?
4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 306.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S,2R)-4,5-dihydroxy-1-methyl-2-propan-2-ylcyclohexyl]ethyl]-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 11278196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).