[(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate

C21H35NO8 — CID 89014491

IUPAC[(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate
SMILES[H]/N=C(\C)O[C@H]1OC(C)[C@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](C)[C@@H]3OC(C)(C)OC23)[C@H]1C
InChIInChI=1S/C21H35NO8/c1-9-11(3)24-20(18-16(9)29-21(7,8)30-18)28-15-10(2)19(26-13(5)22)25-12(4)17(15)27-14(6)23/h9-12,15-20,22H,1-8H3/b22-13+/t9-,10+,11?,12?,15?,16-,17-,18?,19+,20-/m0/s1
InChIKeyUZYZINRRAOFYRK-ISJJFFCMSA-N
MW429.51 g/mol
LogP2.60
Rot. Bonds4

About [(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate

[(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate (PubChem CID 89014491) has the molecular formula C21H35NO8 and a molecular weight of 429.51 g/mol. Its IUPAC name is [(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate
PubChem CID89014491
Molecular FormulaC21H35NO8
Molecular Weight429.51 g/mol
Exact Mass429.24
IUPAC Name[(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate
SMILES[H]/N=C(\C)O[C@H]1OC(C)[C@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](C)[C@@H]3OC(C)(C)OC23)[C@H]1C
InChIInChI=1S/C21H35NO8/c1-9-11(3)24-20(18-16(9)29-21(7,8)30-18)28-15-10(2)19(26-13(5)22)25-12(4)17(15)27-14(6)23/h9-12,15-20,22H,1-8H3/b22-13+/t9-,10+,11?,12?,15?,16-,17-,18?,19+,20-/m0/s1
InChIKeyUZYZINRRAOFYRK-ISJJFFCMSA-N
XLogP2.60
TPSA105.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate with MolForge

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Related Compounds

[(3S,5S,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 70834871
[(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 89014502
[(2S,3S,4R,5S,6R)-6-[[(3aR,4R,6R,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
CID 162922079
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
[(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate
CID 131973407
[(2R,3S,4S,5R,6S)-5-acetyloxy-2-methoxy-3,6-dimethyloxan-4-yl] acetate
CID 158380214
[(3R,4S,5S,6R)-2-[[(3aS,5R,6S,7aR)-7-(dimethylamino)-2,2,5-trimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl]oxy]-4-hydroxy-5,6-dimethyloxan-3-yl] acetate
CID 118517734
[(3aR,4S,6S,7S,7aR)-4-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-propan-2-ylsulfanyloxan-4-yl]oxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 16757204
[(1S,3S,4S)-3-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-4-ethanimidoyloxy-6-methylcyclohexyl] acetate
CID 89368831
[(2R,3R,4R,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 34174531
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(2R,3S,4S,5R)-4,5-diacetyloxy-2-methyloxolan-3-yl] acetate
CID 70178929

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate (CID 89014491) is [(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate is [H]/N=C(\C)O[C@H]1OC(C)[C@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](C)[C@@H]3OC(C)(C)OC23)[C@H]1C.
What is the InChIKey of [(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate?
The InChIKey is UZYZINRRAOFYRK-ISJJFFCMSA-N. The full InChI is InChI=1S/C21H35NO8/c1-9-11(3)24-20(18-16(9)29-21(7,8)30-18)28-15-10(2)19(26-13(5)22)25-12(4)17(15)27-14(6)23/h9-12,15-20,22H,1-8H3/b22-13+/t9-,10+,11?,12?,15?,16-,17-,18?,19+,20-/m0/s1.
What are the key properties of [(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate?
[(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate has a molecular weight of 429.51 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6R)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 89014491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).