[(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

C15H19NO9S — CID 10023222

IUPAC[(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
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=S)N2C(C)=O
InChIInChI=1S/C15H19NO9S/c1-6(17)16-11-12(25-15(16)26)10(5-21-7(2)18)24-14(23-9(4)20)13(11)22-8(3)19/h10-14H,5H2,1-4H3/t10-,11+,12+,13-,14?/m1/s1
InChIKeyHWWUSZNFJGZEFW-RRYROLNDSA-N
MW389.38 g/mol
LogP-0.33
Rot. Bonds4

About [(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

[(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 (PubChem CID 10023222) has the molecular formula C15H19NO9S and a molecular weight of 389.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10023222
Molecular FormulaC15H19NO9S
Molecular Weight389.38 g/mol
Exact Mass389.08
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=S)N2C(C)=O
InChIInChI=1S/C15H19NO9S/c1-6(17)16-11-12(25-15(16)26)10(5-21-7(2)18)24-14(23-9(4)20)13(11)22-8(3)19/h10-14H,5H2,1-4H3/t10-,11+,12+,13-,14?/m1/s1
InChIKeyHWWUSZNFJGZEFW-RRYROLNDSA-N
XLogP-0.33
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(2R,3R,4R,5S)-4,5-diacetyloxy-2-[(4R)-3-acetyl-2-sulfanylidene-1,3-oxazolidin-4-yl]oxolan-3-yl] acetate
CID 11200095
[(3aR,6R,7aS)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 117683421
(6,7-Diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl)methyl acetate
CID 131997445
[(3aS,6R)-6,7-diacetyloxy-1,2-dimethyl-2,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 156342381
[(2R)-2-[(3aR,4S,6S,6aR)-3-acetyl-6-acetyloxy-2-sulfanylidene-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-4-yl]-2-acetyloxyethyl] acetate
CID 10068908
[(2R,3S)-3-[(4S,5R)-3-acetyl-5-acetyloxy-6-methoxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate
CID 10322154
[(1S,2R,6R,8S,9R)-12-acetyl-4,4-dimethyl-11-sulfanylidene-3,5,7,10-tetraoxa-12-azatricyclo[6.4.0.02,6]dodecan-9-yl]methyl acetate
CID 10427657
[(2R,3S)-3-[(4S,5R)-3-acetyl-5,6-diacetyloxy-2-sulfanylidene-1,3-oxazinan-4-yl]-2,3-diacetyloxypropyl] acetate
CID 10480765
[[(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
[(3aR,5R,6S,7R,7aR)-1-acetyl-6,7-diacetyloxy-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl acetate
CID 11624938
(3aS,4S,6S,7aS)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 11973824
(3aR,4S,6R,7aR)-1-acetyl-6-cyclohexyloxy-4-methyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 11973825

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1OC(OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(=S)N2C(C)=O.
What is the InChIKey of [(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?
The InChIKey is HWWUSZNFJGZEFW-RRYROLNDSA-N. The full InChI is InChI=1S/C15H19NO9S/c1-6(17)16-11-12(25-15(16)26)10(5-21-7(2)18)24-14(23-9(4)20)13(11)22-8(3)19/h10-14H,5H2,1-4H3/t10-,11+,12+,13-,14?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 389.38 g/mol, XLogP of -0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10023222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).