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

C22H32O13 — CID 10029104

IUPAC[(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate
SMILESCOCO[C@H]1[C@H](OC(C)=O)C(=O)[C@@H](CC2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(C)=O)O[C@@H]1COC(C)=O
InChIInChI=1S/C22H32O13/c1-10(23)28-8-15-17(29-9-27-6)19(31-12(3)25)16(26)13(32-15)7-14-18(30-11(2)24)20-21(33-14)35-22(4,5)34-20/h13-15,17-21H,7-9H2,1-6H3/t13-,14?,15-,17-,18+,19-,20-,21-/m1/s1
InChIKeyWSBXVAJKMUWKPD-UTQROFFKSA-N
MW504.49 g/mol
LogP0.00
Rot. Bonds9

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

[(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate (PubChem CID 10029104) has the molecular formula C22H32O13 and a molecular weight of 504.49 g/mol. Its IUPAC name is [(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate
PubChem CID10029104
Molecular FormulaC22H32O13
Molecular Weight504.49 g/mol
Exact Mass504.18
IUPAC Name[(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate
SMILESCOCO[C@H]1[C@H](OC(C)=O)C(=O)[C@@H](CC2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(C)=O)O[C@@H]1COC(C)=O
InChIInChI=1S/C22H32O13/c1-10(23)28-8-15-17(29-9-27-6)19(31-12(3)25)16(26)13(32-15)7-14-18(30-11(2)24)20-21(33-14)35-22(4,5)34-20/h13-15,17-21H,7-9H2,1-6H3/t13-,14?,15-,17-,18+,19-,20-,21-/m1/s1
InChIKeyWSBXVAJKMUWKPD-UTQROFFKSA-N
XLogP0.00
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.49
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-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.
CID 22812897
2,6-Bis(acetyloxy)-5-oxohexahydrofuro[3,2-b]furan-3-yl acetate
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
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
(5R)-5-(2,3-dihydroxyoctadecanoyl)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolane-2,4-dione
CID 90976446
[(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,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate (CID 10029104) is [(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate is COCO[C@H]1[C@H](OC(C)=O)C(=O)[C@@H](CC2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OC(C)=O)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate?
The InChIKey is WSBXVAJKMUWKPD-UTQROFFKSA-N. The full InChI is InChI=1S/C22H32O13/c1-10(23)28-8-15-17(29-9-27-6)19(31-12(3)25)16(26)13(32-15)7-14-18(30-11(2)24)20-21(33-14)35-22(4,5)34-20/h13-15,17-21H,7-9H2,1-6H3/t13-,14?,15-,17-,18+,19-,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate?
[(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate has a molecular weight of 504.49 g/mol, XLogP of 0.00, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6R)-6-[[(3aR,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-acetyloxy-3-(methoxymethoxy)-5-oxooxan-2-yl]methyl acetate is sourced from PubChem (CID 10029104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).