2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one

C18H31NO6 — CID 163002420

IUPAC2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one
SMILESCOC1NC(C(O)CCC2=C(CCCCO)CCCC2=O)C(O)C1O
InChIInChI=1S/C18H31NO6/c1-25-18-17(24)16(23)15(19-18)14(22)9-8-12-11(5-2-3-10-20)6-4-7-13(12)21/h14-20,22-24H,2-10H2,1H3
InChIKeyOUMAXXFKYZEZHE-UHFFFAOYSA-N
MW357.45 g/mol
LogP0.01
Rot. Bonds9

About 2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one

2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one (PubChem CID 163002420) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one
PubChem CID163002420
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one
SMILESCOC1NC(C(O)CCC2=C(CCCCO)CCCC2=O)C(O)C1O
InChIInChI=1S/C18H31NO6/c1-25-18-17(24)16(23)15(19-18)14(22)9-8-12-11(5-2-3-10-20)6-4-7-13(12)21/h14-20,22-24H,2-10H2,1H3
InChIKeyOUMAXXFKYZEZHE-UHFFFAOYSA-N
XLogP0.01
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one (CID 163002420) is 2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one is COC1NC(C(O)CCC2=C(CCCCO)CCCC2=O)C(O)C1O.
What is the InChIKey of 2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one?
The InChIKey is OUMAXXFKYZEZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6/c1-25-18-17(24)16(23)15(19-18)14(22)9-8-12-11(5-2-3-10-20)6-4-7-13(12)21/h14-20,22-24H,2-10H2,1H3.
What are the key properties of 2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one?
2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one has a molecular weight of 357.45 g/mol, XLogP of 0.01, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydroxy-5-methoxypyrrolidin-2-yl)-3-hydroxypropyl]-3-(4-hydroxybutyl)cyclohex-2-en-1-one is sourced from PubChem (CID 163002420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).