2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one

C22H36O6 — CID 139586906

IUPAC2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one
SMILESCOC1CCC(=O)C(CC2C(C(C)CCC(O)C(C)(C)O)=CCC2(C)O)=C1O
InChIInChI=1S/C22H36O6/c1-13(6-9-19(24)21(2,3)26)14-10-11-22(4,27)16(14)12-15-17(23)7-8-18(28-5)20(15)25/h10,13,16,18-19,24-27H,6-9,11-12H2,1-5H3
InChIKeyCKCJMUOWEZXQTL-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.81
Rot. Bonds8

About 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one

2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one (PubChem CID 139586906) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one
PubChem CID139586906
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one
SMILESCOC1CCC(=O)C(CC2C(C(C)CCC(O)C(C)(C)O)=CCC2(C)O)=C1O
InChIInChI=1S/C22H36O6/c1-13(6-9-19(24)21(2,3)26)14-10-11-22(4,27)16(14)12-15-17(23)7-8-18(28-5)20(15)25/h10,13,16,18-19,24-27H,6-9,11-12H2,1-5H3
InChIKeyCKCJMUOWEZXQTL-UHFFFAOYSA-N
XLogP2.81
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one with MolForge

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Related Compounds

(4R)-3,4-dihydroxy-2-[[(1R,5S)-5-hydroxy-2-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methylcyclopent-2-en-1-yl]methyl]cyclohex-2-en-1-one
CID 162919768
3-hydroxy-2-[[5-hydroxy-5-methyl-2-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one
CID 139585024
(3aR,5R,9aS)-1-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 162931905
(3aS,5S,9aR)-1-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 162999488
methyl (1R,5R)-5-hydroxy-5-methyl-2-propan-2-ylcyclopent-2-ene-1-carboxylate
CID 22213012
7-hydroxy-3a-methyl-1-(6-methylhept-5-en-2-yl)-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 5324232
2-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 54589695
7-hydroxy-3a-methyl-1-[6-(2-oxopropoxy)heptan-2-yl]-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 163064416
(3aS,7S,9aR)-7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 25073208
(3S)-2-methylheptane-2,3,6-triol
CID 102349407
(2S,3S,5S,10S,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,4,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-6-one
CID 154204175
(5S,9R,10R,13S,14S,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 163000835

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one?
The IUPAC name of 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one (CID 139586906) is 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one?
The canonical SMILES for 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one is COC1CCC(=O)C(CC2C(C(C)CCC(O)C(C)(C)O)=CCC2(C)O)=C1O.
What is the InChIKey of 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one?
The InChIKey is CKCJMUOWEZXQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O6/c1-13(6-9-19(24)21(2,3)26)14-10-11-22(4,27)16(14)12-15-17(23)7-8-18(28-5)20(15)25/h10,13,16,18-19,24-27H,6-9,11-12H2,1-5H3.
What are the key properties of 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one?
2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one has a molecular weight of 396.52 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-5-methylcyclopent-2-en-1-yl]methyl]-3-hydroxy-4-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 139586906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).