2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate

C20H29NO6 — CID 91596911

IUPAC2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCc1c(C)c(O)n(C2CCC(C(=O)OC(C)(C)C3COC(=O)C3)CC2)c1O
InChIInChI=1S/C20H29NO6/c1-11-12(2)18(24)21(17(11)23)15-7-5-13(6-8-15)19(25)27-20(3,4)14-9-16(22)26-10-14/h13-15,23-24H,5-10H2,1-4H3
InChIKeyXAOZHFIDMHSDAJ-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.13
Rot. Bonds4

About 2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate

2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate (PubChem CID 91596911) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
PubChem CID91596911
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
SMILESCc1c(C)c(O)n(C2CCC(C(=O)OC(C)(C)C3COC(=O)C3)CC2)c1O
InChIInChI=1S/C20H29NO6/c1-11-12(2)18(24)21(17(11)23)15-7-5-13(6-8-15)19(25)27-20(3,4)14-9-16(22)26-10-14/h13-15,23-24H,5-10H2,1-4H3
InChIKeyXAOZHFIDMHSDAJ-UHFFFAOYSA-N
XLogP3.13
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-Adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 53640361
Methyl 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate
CID 53747074
Oxan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 53929291
2-(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylic acid
CID 54050230
1-Adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 54378132
1-Ethoxyethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 90703204
1-Adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 90715358

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of 2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate (CID 91596911) is 2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for 2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for 2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate is Cc1c(C)c(O)n(C2CCC(C(=O)OC(C)(C)C3COC(=O)C3)CC2)c1O.
What is the InChIKey of 2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
The InChIKey is XAOZHFIDMHSDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-11-12(2)18(24)21(17(11)23)15-7-5-13(6-8-15)19(25)27-20(3,4)14-9-16(22)26-10-14/h13-15,23-24H,5-10H2,1-4H3.
What are the key properties of 2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate?
2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate has a molecular weight of 379.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxooxolan-3-yl)propan-2-yl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 91596911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).