(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate

C18H26N2O6 — CID 20652112

IUPAC(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)N2CCN(CCO)CC2)C2C(C)=CCC12
InChIInChI=1S/C18H26N2O6/c1-12-3-4-13-14(16(22)24-2)11-25-17(15(12)13)26-18(23)20-7-5-19(6-8-20)9-10-21/h3,11,13,15,17,21H,4-10H2,1-2H3
InChIKeyQONUOMYKJLOQAX-UHFFFAOYSA-N
MW366.41 g/mol
LogP0.73
Rot. Bonds4

About (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate

(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 20652112) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate
PubChem CID20652112
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)N2CCN(CCO)CC2)C2C(C)=CCC12
InChIInChI=1S/C18H26N2O6/c1-12-3-4-13-14(16(22)24-2)11-25-17(15(12)13)26-18(23)20-7-5-19(6-8-20)9-10-21/h3,11,13,15,17,21H,4-10H2,1-2H3
InChIKeyQONUOMYKJLOQAX-UHFFFAOYSA-N
XLogP0.73
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The IUPAC name of (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate (CID 20652112) is (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate is COC(=O)C1=COC(OC(=O)N2CCN(CCO)CC2)C2C(C)=CCC12.
What is the InChIKey of (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The InChIKey is QONUOMYKJLOQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-12-3-4-13-14(16(22)24-2)11-25-17(15(12)13)26-18(23)20-7-5-19(6-8-20)9-10-21/h3,11,13,15,17,21H,4-10H2,1-2H3.
What are the key properties of (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate?
(4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 366.41 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonyl-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl) 4-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 20652112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).