[(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate

C20H28O11 — CID 10456112

IUPAC[(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(C)=O)CC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H28O11/c1-9(21)25-8-15-16(26-10(2)22)13(24)6-12(28-15)7-14-17(27-11(3)23)18-19(29-14)31-20(4,5)30-18/h12,14-19H,6-8H2,1-5H3/t12?,14-,15-,16+,17+,18-,19-/m1/s1
InChIKeyBWXRYDDQKPGZCA-AVROMRQESA-N
MW444.43 g/mol
LogP0.41
Rot. Bonds6

About [(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate

[(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate (PubChem CID 10456112) has the molecular formula C20H28O11 and a molecular weight of 444.43 g/mol. Its IUPAC name is [(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate
PubChem CID10456112
Molecular FormulaC20H28O11
Molecular Weight444.43 g/mol
Exact Mass444.16
IUPAC Name[(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(C)=O)CC(=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H28O11/c1-9(21)25-8-15-16(26-10(2)22)13(24)6-12(28-15)7-14-17(27-11(3)23)18-19(29-14)31-20(4,5)30-18/h12,14-19H,6-8H2,1-5H3/t12?,14-,15-,16+,17+,18-,19-/m1/s1
InChIKeyBWXRYDDQKPGZCA-AVROMRQESA-N
XLogP0.41
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.43
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

Glucuronic acid, triacetate, D-
CID 11066581
Furo[3, beta-D-glucofuranuronic acid deriv.
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CID 11838973
[(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] octanoate
CID 9890619
(3aS,6R,7aS)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 11427905
methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate
CID 11659944
(3aR,3bS,7S,7aR,8aR)-5,7-Dihydroxy-2,2-dimethylhexahydro-3aH-[1,3]dioxolo[4',5':4,5]furo[3,2-b]pyran-5-carboxylic acid
CID 44511292
methyl (2S,3R)-3-methoxy-2-(methoxymethoxy)-4-[(2R,4R,5S)-4-methoxy-5-(methoxymethoxy)-6-oxooxan-2-yl]butanoate
CID 46944289
[(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] dodecanoate
CID 90902514
[(2R,3R,3aS,6S,6aS)-6-acetyloxy-2-methoxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] acetate
CID 91349495
[(2R)-2-[(2S,3S,3aR,6aR)-3-acetyloxy-6a-ethoxy-5-oxo-2,3,3a,6-tetrahydrofuro[3,2-b]furan-2-yl]-2-acetyloxyethyl] acetate
CID 100973043
ethyl 3-[(3aR,5R,6S,6aR)-6-(2-ethoxy-2-oxoethoxy)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101478845

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate (CID 10456112) is [(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(C)=O)CC(=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate?
The InChIKey is BWXRYDDQKPGZCA-AVROMRQESA-N. The full InChI is InChI=1S/C20H28O11/c1-9(21)25-8-15-16(26-10(2)22)13(24)6-12(28-15)7-14-17(27-11(3)23)18-19(29-14)31-20(4,5)30-18/h12,14-19H,6-8H2,1-5H3/t12?,14-,15-,16+,17+,18-,19-/m1/s1.
What are the key properties of [(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate?
[(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate has a molecular weight of 444.43 g/mol, XLogP of 0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-6-[[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-3-acetyloxy-4-oxooxan-2-yl]methyl acetate is sourced from PubChem (CID 10456112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).