(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one

C16H29NO6Si — CID 58766040

IUPAC(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one
SMILESCC1(C)OC[C@]2(OC[C@H]3NC(=O)OC3[C@@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C16H29NO6Si/c1-14(2,3)24(6,7)22-12-11-10(17-13(18)21-11)8-19-16(12)9-20-15(4,5)23-16/h10-12H,8-9H2,1-7H3,(H,17,18)/t10-,11?,12+,16+/m1/s1
InChIKeyIQNLSZVMGZLGJQ-BICJHPMVSA-N
MW359.50 g/mol
LogP2.36
Rot. Bonds2

About (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one

(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one (PubChem CID 58766040) has the molecular formula C16H29NO6Si and a molecular weight of 359.50 g/mol. Its IUPAC name is (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one.

Molecular Properties

Compound Name(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one
PubChem CID58766040
Molecular FormulaC16H29NO6Si
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one
SMILESCC1(C)OC[C@]2(OC[C@H]3NC(=O)OC3[C@@H]2O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C16H29NO6Si/c1-14(2,3)24(6,7)22-12-11-10(17-13(18)21-11)8-19-16(12)9-20-15(4,5)23-16/h10-12H,8-9H2,1-7H3,(H,17,18)/t10-,11?,12+,16+/m1/s1
InChIKeyIQNLSZVMGZLGJQ-BICJHPMVSA-N
XLogP2.36
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one with MolForge

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Related Compounds

(3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2',2'-dimethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 58766055
(3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-sulfanylidenespiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 58766058
tert-butyl (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-2'-oxospiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-3'-carboxylate
CID 58766059
(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2,3'-trimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydropyrano[3,4-d][1,3]oxazole]-2'-one
CID 58766067
(3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxyspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 58766075
(3'aR,5S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2',2'-diethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 58766081
tert-butyl N-[[(7S)-7-amino-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
CID 173997338
tert-butyl N-[[(3aS,4R,7R)-7-amino-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
CID 173997372
tert-butyl N-[[(3aS,4R,7R,7aR)-7-amino-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
CID 174154668
tert-butyl N-[[(3aS,7R,7aR)-7-amino-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
CID 174154671
tri(propan-2-yl)silyl N-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]carbamate
CID 10766358
(3'aR,5S,7'S,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2',2'-diethylspiro[1,3-oxazolidine-5,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-2-one
CID 10916078

Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one?
The IUPAC name of (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one (CID 58766040) is (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one.
What is the SMILES notation for (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one?
The canonical SMILES for (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one is CC1(C)OC[C@]2(OC[C@H]3NC(=O)OC3[C@@H]2O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one?
The InChIKey is IQNLSZVMGZLGJQ-BICJHPMVSA-N. The full InChI is InChI=1S/C16H29NO6Si/c1-14(2,3)24(6,7)22-12-11-10(17-13(18)21-11)8-19-16(12)9-20-15(4,5)23-16/h10-12H,8-9H2,1-7H3,(H,17,18)/t10-,11?,12+,16+/m1/s1.
What are the key properties of (3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one?
(3'aR,4S,7'S)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one has a molecular weight of 359.50 g/mol, XLogP of 2.36, 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)-7'-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole]-2'-one is sourced from PubChem (CID 58766040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).