2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C30H46N2O7 — CID 163150607

IUPAC2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCC(CC1(C2CCNC(N)C2)CCCCC1)=C(CO)C[C@@]12O[C@]1(C(=O)OCCO)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C30H46N2O7/c1-19(16-28(10-5-2-6-11-28)21-9-12-32-24(31)15-21)20(18-34)17-29-25(35)22-7-3-4-8-23(22)26(36)30(29,39-29)27(37)38-14-13-33/h21-24,32-34H,2-18,31H2,1H3/t21?,22?,23?,24?,29-,30-/m0/s1
InChIKeyFKDFFCDCQJXMJF-PDYHMPORSA-N
MW546.71 g/mol
LogP2.31
Rot. Bonds9

About 2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163150607) has the molecular formula C30H46N2O7 and a molecular weight of 546.71 g/mol. Its IUPAC name is 2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID163150607
Molecular FormulaC30H46N2O7
Molecular Weight546.71 g/mol
Exact Mass546.33
IUPAC Name2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCC(CC1(C2CCNC(N)C2)CCCCC1)=C(CO)C[C@@]12O[C@]1(C(=O)OCCO)C(=O)C1CCCCC1C2=O
InChIInChI=1S/C30H46N2O7/c1-19(16-28(10-5-2-6-11-28)21-9-12-32-24(31)15-21)20(18-34)17-29-25(35)22-7-3-4-8-23(22)26(36)30(29,39-29)27(37)38-14-13-33/h21-24,32-34H,2-18,31H2,1H3/t21?,22?,23?,24?,29-,30-/m0/s1
InChIKeyFKDFFCDCQJXMJF-PDYHMPORSA-N
XLogP2.31
TPSA151.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of 2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163150607) is 2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for 2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for 2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is CC(CC1(C2CCNC(N)C2)CCCCC1)=C(CO)C[C@@]12O[C@]1(C(=O)OCCO)C(=O)C1CCCCC1C2=O.
What is the InChIKey of 2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is FKDFFCDCQJXMJF-PDYHMPORSA-N. The full InChI is InChI=1S/C30H46N2O7/c1-19(16-28(10-5-2-6-11-28)21-9-12-32-24(31)15-21)20(18-34)17-29-25(35)22-7-3-4-8-23(22)26(36)30(29,39-29)27(37)38-14-13-33/h21-24,32-34H,2-18,31H2,1H3/t21?,22?,23?,24?,29-,30-/m0/s1.
What are the key properties of 2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 546.71 g/mol, XLogP of 2.31, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (1aS,7aR)-7a-[4-[1-(2-aminopiperidin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163150607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).