(3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one

C12H17NO5 — CID 101394621

IUPAC(3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one
SMILESCC1(C)OC[C@H]([C@H]2ON3CC[C@@H]4OC(=O)[C@H]2[C@@H]43)O1
InChIInChI=1S/C12H17NO5/c1-12(2)15-5-7(17-12)10-8-9-6(16-11(8)14)3-4-13(9)18-10/h6-10H,3-5H2,1-2H3/t6-,7+,8-,9+,10+/m0/s1
InChIKeyJBXWLRVGZQMXJB-SQXHDICFSA-N
MW255.27 g/mol
LogP0.07
Rot. Bonds1

About (3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one

(3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one (PubChem CID 101394621) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one.

Molecular Properties

Compound Name(3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one
PubChem CID101394621
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one
SMILESCC1(C)OC[C@H]([C@H]2ON3CC[C@@H]4OC(=O)[C@H]2[C@@H]43)O1
InChIInChI=1S/C12H17NO5/c1-12(2)15-5-7(17-12)10-8-9-6(16-11(8)14)3-4-13(9)18-10/h6-10H,3-5H2,1-2H3/t6-,7+,8-,9+,10+/m0/s1
InChIKeyJBXWLRVGZQMXJB-SQXHDICFSA-N
XLogP0.07
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one with MolForge

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Related Compounds

(5R)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 59875119
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
(3R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 71146583
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167
(4S,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxyoxolan-2-one
CID 45039607
7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 537482
(4aR,7R,7aR)-7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 53362287
(3S,3aS,5aR,8aR,8bS)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5a,6,8a,8b-hexahydrofuro[3,4-g][2]benzofuran-1,8-dione
CID 11323854
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolan-2-one
CID 71204937
(3aR,4R,7R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 14466796
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
CID 51575377
[(3R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxooxolan-3-yl] methanesulfonate
CID 22845692

Frequently Asked Questions

What is the IUPAC name of (3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one?
The IUPAC name of (3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one (CID 101394621) is (3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one.
What is the SMILES notation for (3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one?
The canonical SMILES for (3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one is CC1(C)OC[C@H]([C@H]2ON3CC[C@@H]4OC(=O)[C@H]2[C@@H]43)O1.
What is the InChIKey of (3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one?
The InChIKey is JBXWLRVGZQMXJB-SQXHDICFSA-N. The full InChI is InChI=1S/C12H17NO5/c1-12(2)15-5-7(17-12)10-8-9-6(16-11(8)14)3-4-13(9)18-10/h6-10H,3-5H2,1-2H3/t6-,7+,8-,9+,10+/m0/s1.
What are the key properties of (3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one?
(3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one has a molecular weight of 255.27 g/mol, XLogP of 0.07, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,7S,10S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dioxa-1-azatricyclo[5.2.1.04,10]decan-5-one is sourced from PubChem (CID 101394621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).