(3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione

C17H19NO6 — CID 58766051

IUPAC(3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione
SMILESCC1(C)OC[C@]2(OC[C@@H]3C(OC(=O)N3Cc3ccccc3)C2=O)O1
InChIInChI=1S/C17H19NO6/c1-16(2)22-10-17(24-16)14(19)13-12(9-21-17)18(15(20)23-13)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13?,17+/m1/s1
InChIKeyIKMJWHRDPBAKDA-KOHRXURCSA-N
MW333.34 g/mol
LogP1.45
Rot. Bonds2

About (3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione

(3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione (PubChem CID 58766051) has the molecular formula C17H19NO6 and a molecular weight of 333.34 g/mol. Its IUPAC name is (3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione.

Molecular Properties

Compound Name(3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione
PubChem CID58766051
Molecular FormulaC17H19NO6
Molecular Weight333.34 g/mol
Exact Mass333.12
IUPAC Name(3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione
SMILESCC1(C)OC[C@]2(OC[C@@H]3C(OC(=O)N3Cc3ccccc3)C2=O)O1
InChIInChI=1S/C17H19NO6/c1-16(2)22-10-17(24-16)14(19)13-12(9-21-17)18(15(20)23-13)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13?,17+/m1/s1
InChIKeyIKMJWHRDPBAKDA-KOHRXURCSA-N
XLogP1.45
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione?
The IUPAC name of (3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione (CID 58766051) is (3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione.
What is the SMILES notation for (3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione?
The canonical SMILES for (3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione is CC1(C)OC[C@]2(OC[C@@H]3C(OC(=O)N3Cc3ccccc3)C2=O)O1.
What is the InChIKey of (3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione?
The InChIKey is IKMJWHRDPBAKDA-KOHRXURCSA-N. The full InChI is InChI=1S/C17H19NO6/c1-16(2)22-10-17(24-16)14(19)13-12(9-21-17)18(15(20)23-13)8-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13?,17+/m1/s1.
What are the key properties of (3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione?
(3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione has a molecular weight of 333.34 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S)-3'-benzyl-2,2-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-pyrano[3,4-d][1,3]oxazole]-2',7'-dione is sourced from PubChem (CID 58766051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).