(3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole

C20H27NO4 — CID 14660736

IUPAC(3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole
SMILESc1ccc(CN2O[C@@H]([C@H]3COC4(CCCCC4)O3)[C@@H]3COC[C@@H]32)cc1
InChIInChI=1S/C20H27NO4/c1-3-7-15(8-4-1)11-21-17-13-22-12-16(17)19(25-21)18-14-23-20(24-18)9-5-2-6-10-20/h1,3-4,7-8,16-19H,2,5-6,9-14H2/t16-,17+,18-,19-/m1/s1
InChIKeyCRAPEXYQKJARGY-FCGDIQPGSA-N
MW345.44 g/mol
LogP2.89
Rot. Bonds3

About (3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole

(3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole (PubChem CID 14660736) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole.

Molecular Properties

Compound Name(3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole
PubChem CID14660736
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole
SMILESc1ccc(CN2O[C@@H]([C@H]3COC4(CCCCC4)O3)[C@@H]3COC[C@@H]32)cc1
InChIInChI=1S/C20H27NO4/c1-3-7-15(8-4-1)11-21-17-13-22-12-16(17)19(25-21)18-14-23-20(24-18)9-5-2-6-10-20/h1,3-4,7-8,16-19H,2,5-6,9-14H2/t16-,17+,18-,19-/m1/s1
InChIKeyCRAPEXYQKJARGY-FCGDIQPGSA-N
XLogP2.89
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole?
The IUPAC name of (3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole (CID 14660736) is (3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole.
What is the SMILES notation for (3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole?
The canonical SMILES for (3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole is c1ccc(CN2O[C@@H]([C@H]3COC4(CCCCC4)O3)[C@@H]3COC[C@@H]32)cc1.
What is the InChIKey of (3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole?
The InChIKey is CRAPEXYQKJARGY-FCGDIQPGSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-7-15(8-4-1)11-21-17-13-22-12-16(17)19(25-21)18-14-23-20(24-18)9-5-2-6-10-20/h1,3-4,7-8,16-19H,2,5-6,9-14H2/t16-,17+,18-,19-/m1/s1.
What are the key properties of (3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole?
(3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole has a molecular weight of 345.44 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole is sourced from PubChem (CID 14660736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).