3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one

C22H36O5 — CID 139587962

IUPAC3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one
SMILESCOC1CCC(=O)C(CC2C(C(C)CCCC(C)CO)=CCC2(C)O)=C1O
InChIInChI=1S/C22H36O5/c1-14(13-23)6-5-7-15(2)16-10-11-22(3,26)18(16)12-17-19(24)8-9-20(27-4)21(17)25/h10,14-15,18,20,23,25-26H,5-9,11-13H2,1-4H3
InChIKeyCNCWASXFRPCBBE-UHFFFAOYSA-N
MW380.53 g/mol
LogP3.70
Rot. Bonds9

About 3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one

3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one (PubChem CID 139587962) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one
PubChem CID139587962
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one
SMILESCOC1CCC(=O)C(CC2C(C(C)CCCC(C)CO)=CCC2(C)O)=C1O
InChIInChI=1S/C22H36O5/c1-14(13-23)6-5-7-15(2)16-10-11-22(3,26)18(16)12-17-19(24)8-9-20(27-4)21(17)25/h10,14-15,18,20,23,25-26H,5-9,11-13H2,1-4H3
InChIKeyCNCWASXFRPCBBE-UHFFFAOYSA-N
XLogP3.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one (CID 139587962) is 3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one is COC1CCC(=O)C(CC2C(C(C)CCCC(C)CO)=CCC2(C)O)=C1O.
What is the InChIKey of 3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one?
The InChIKey is CNCWASXFRPCBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5/c1-14(13-23)6-5-7-15(2)16-10-11-22(3,26)18(16)12-17-19(24)8-9-20(27-4)21(17)25/h10,14-15,18,20,23,25-26H,5-9,11-13H2,1-4H3.
What are the key properties of 3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one?
3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one has a molecular weight of 380.53 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[5-hydroxy-2-(7-hydroxy-6-methylheptan-2-yl)-5-methylcyclopent-2-en-1-yl]methyl]-4-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 139587962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).