(3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one

C17H21NO6 — CID 58766061

IUPAC(3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
SMILESCC1(C)OC[C@]2(OC[C@@H]3C(OC(=O)N3Cc3ccccc3)[C@@H]2O)O1
InChIInChI=1S/C17H21NO6/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/h3-7,12-14,19H,8-10H2,1-2H3/t12-,13?,14+,17+/m1/s1
InChIKeyNPRCKBZWZWWJBE-SHQMOOHHSA-N
MW335.36 g/mol
LogP1.25
Rot. Bonds2

About (3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one

(3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one (PubChem CID 58766061) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one.

Molecular Properties

Compound Name(3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
PubChem CID58766061
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name(3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
SMILESCC1(C)OC[C@]2(OC[C@@H]3C(OC(=O)N3Cc3ccccc3)[C@@H]2O)O1
InChIInChI=1S/C17H21NO6/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/h3-7,12-14,19H,8-10H2,1-2H3/t12-,13?,14+,17+/m1/s1
InChIKeyNPRCKBZWZWWJBE-SHQMOOHHSA-N
XLogP1.25
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one with MolForge

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Related Compounds

(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
4-Benzyl-3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-1,3-dihydroxy-2-methylpropyl]-1,3-oxazolidin-2-one
CID 123616511
4-benzyl-3-[(2R,3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-1,3-dihydroxy-2-methylpropyl]-1,3-oxazolidin-2-one
CID 164033303
(1S)-1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 11392222
Diols
CID 11150526
1-Dibenzylamino-1-deoxy-4,5-O-isopropylidene-beta-D-\ fructopyranose
CID 11418138
(4aS,7S,7aS)-1-benzyl-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 11471084
(3S,5R)-1-benzyl-5-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]pyrrolidin-3-ol
CID 16752966
(3aS,7S,7aR)-5-benzyl-7-(hydroxymethyl)-2,2-dimethyl-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-7-ol
CID 24899382
1-[(3aS,4R,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]ethane-1,2-diol
CID 134969946
(2S,3S,4R)-1-benzyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)pyrrolidine-3,4-diol
CID 134969948
(2S)-2-[(2S,3S,4S)-1-benzyl-3,4-bis[(2-methylpropan-2-yl)oxy]pyrrolidin-2-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 135017290

Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one?
The IUPAC name of (3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one (CID 58766061) is (3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one.
What is the SMILES notation for (3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one?
The canonical SMILES for (3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one is CC1(C)OC[C@]2(OC[C@@H]3C(OC(=O)N3Cc3ccccc3)[C@@H]2O)O1.
What is the InChIKey of (3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one?
The InChIKey is NPRCKBZWZWWJBE-SHQMOOHHSA-N. The full InChI is InChI=1S/C17H21NO6/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/h3-7,12-14,19H,8-10H2,1-2H3/t12-,13?,14+,17+/m1/s1.
What are the key properties of (3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one?
(3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one has a molecular weight of 335.36 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S,7'S)-3'-benzyl-7'-hydroxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one is sourced from PubChem (CID 58766061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).