3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione

C21H30O5 — CID 127048968

IUPAC3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOCC(=O)[C@H]1C(C)(C)CCC[C@]1(C)C1=C(O)C(=O)C(C(C)C)=CC1=O
InChIInChI=1S/C21H30O5/c1-12(2)13-10-14(22)16(18(25)17(13)24)21(5)9-7-8-20(3,4)19(21)15(23)11-26-6/h10,12,19,25H,7-9,11H2,1-6H3/t19-,21+/m0/s1
InChIKeyNHZYJZFOZVHFQS-PZJWPPBQSA-N
MW362.47 g/mol
LogP3.58
Rot. Bonds5

About 3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione

3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 127048968) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID127048968
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
SMILESCOCC(=O)[C@H]1C(C)(C)CCC[C@]1(C)C1=C(O)C(=O)C(C(C)C)=CC1=O
InChIInChI=1S/C21H30O5/c1-12(2)13-10-14(22)16(18(25)17(13)24)21(5)9-7-8-20(3,4)19(21)15(23)11-26-6/h10,12,19,25H,7-9,11H2,1-6H3/t19-,21+/m0/s1
InChIKeyNHZYJZFOZVHFQS-PZJWPPBQSA-N
XLogP3.58
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bolinaquinone
CID 10066979
Ilimaquinone
CID 72291
Avarone A
CID 452329
3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 44567043
(4aR,4bS,7S,8aS,10aS)-3-hydroxy-7-(2-hydroxyacetyl)-4b,7,10a-trimethyl-1-methylidene-5,6,8,8a,9,10-hexahydro-4aH-phenanthren-2-one
CID 102122202
Avarone E
CID 452333
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
CID 11724957
3-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 11187469
Metachromin A
CID 10473589
3-[[(1R,2R,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 71726091
2-hydroxy-5-methoxy-3-[[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 13917509
5-epi-Ilimaquinone
CID 21727418

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione (CID 127048968) is 3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione is COCC(=O)[C@H]1C(C)(C)CCC[C@]1(C)C1=C(O)C(=O)C(C(C)C)=CC1=O.
What is the InChIKey of 3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is NHZYJZFOZVHFQS-PZJWPPBQSA-N. The full InChI is InChI=1S/C21H30O5/c1-12(2)13-10-14(22)16(18(25)17(13)24)21(5)9-7-8-20(3,4)19(21)15(23)11-26-6/h10,12,19,25H,7-9,11H2,1-6H3/t19-,21+/m0/s1.
What are the key properties of 3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione?
3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 362.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(1S,2S)-2-(2-methoxyacetyl)-1,3,3-trimethylcyclohexyl]-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 127048968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).