[[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate

C14H23NO7 — CID 10925163

IUPAC[[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate
SMILESCO[C@H]1O[C@H](C)[C@@H](N(OC(C)=O)C(C)=O)[C@@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H23NO7/c1-7-10(15(8(2)16)22-9(3)17)11-12(13(18-6)19-7)21-14(4,5)20-11/h7,10-13H,1-6H3/t7-,10-,11+,12-,13+/m1/s1
InChIKeyUWRVSLLVRKTGMQ-HCLZXYDTSA-N
MW317.34 g/mol
LogP0.59
Rot. Bonds2

About [[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate

[[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate (PubChem CID 10925163) has the molecular formula C14H23NO7 and a molecular weight of 317.34 g/mol. Its IUPAC name is [[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate.

Molecular Properties

Compound Name[[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate
PubChem CID10925163
Molecular FormulaC14H23NO7
Molecular Weight317.34 g/mol
Exact Mass317.15
IUPAC Name[[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate
SMILESCO[C@H]1O[C@H](C)[C@@H](N(OC(C)=O)C(C)=O)[C@@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H23NO7/c1-7-10(15(8(2)16)22-9(3)17)11-12(13(18-6)19-7)21-14(4,5)20-11/h7,10-13H,1-6H3/t7-,10-,11+,12-,13+/m1/s1
InChIKeyUWRVSLLVRKTGMQ-HCLZXYDTSA-N
XLogP0.59
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate with MolForge

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Related Compounds

N-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide
CID 134879216
1-[(3R,4S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-2-yl]ethanone
CID 134858005
[acetyl-[(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]amino] acetate
CID 134920366
Methyl 3-O-acetyl-2,6-dideoxy-2-(N-methylacetamido)-4-O-methyl-d-galactopyranoside
CID 22216009
[(1R,2R,3R,4R,5R)-3-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 21596862
[(1R,2R,3R,4S,5R)-3-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 122699294
[3-[Acetyl(methyl)amino]-2,5-dimethoxy-6-methyloxan-4-yl] acetate
CID 575381
[(3aR,4R,7R,7aS)-1-acetyl-6,7-diacetyloxy-2-sulfanylidene-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]methyl acetate
CID 10023222
[(1S,2R,3R,4S,5R)-2-acetamido-4-acetyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 10859125
[(3aS,4R,6S,7R,7aS)-7-acetamido-4-acetyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate
CID 10893332
[(2R)-2-acetyloxy-2-[(2S,3S)-5-acetyloxy-3-(4-acetylpiperazin-1-yl)oxolan-2-yl]ethyl] acetate
CID 11761189
[(2R,3S,4R,5R,6S)-5-[acetyl(methyl)amino]-4-acetyloxy-6-cyclopentyloxy-2-methyloxan-3-yl] acetate
CID 15813913

Frequently Asked Questions

What is the IUPAC name of [[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate?
The IUPAC name of [[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate (CID 10925163) is [[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate.
What is the SMILES notation for [[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate?
The canonical SMILES for [[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate is CO[C@H]1O[C@H](C)[C@@H](N(OC(C)=O)C(C)=O)[C@@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate?
The InChIKey is UWRVSLLVRKTGMQ-HCLZXYDTSA-N. The full InChI is InChI=1S/C14H23NO7/c1-7-10(15(8(2)16)22-9(3)17)11-12(13(18-6)19-7)21-14(4,5)20-11/h7,10-13H,1-6H3/t7-,10-,11+,12-,13+/m1/s1.
What are the key properties of [[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate?
[[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate has a molecular weight of 317.34 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-acetylamino] acetate is sourced from PubChem (CID 10925163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).