[(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate

C23H34O13 — CID 91691864

IUPAC[(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC2C(C3COC(C)(C)O3)OC3OC(C)(C)OC32)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H34O13/c1-10(24)27-8-13-15(29-11(2)25)18(30-12(3)26)20(31-13)33-17-16(14-9-28-22(4,5)34-14)32-21-19(17)35-23(6,7)36-21/h13-21H,8-9H2,1-7H3/t13-,14?,15+,16?,17?,18+,19?,20-,21?/m1/s1
InChIKeyMQCFJXPPEQIJPD-JRCUSTFLSA-N
MW518.51 g/mol
LogP0.55
Rot. Bonds7

About [(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate (PubChem CID 91691864) has the molecular formula C23H34O13 and a molecular weight of 518.51 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate
PubChem CID91691864
Molecular FormulaC23H34O13
Molecular Weight518.51 g/mol
Exact Mass518.20
IUPAC Name[(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC2C(C3COC(C)(C)O3)OC3OC(C)(C)OC32)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C23H34O13/c1-10(24)27-8-13-15(29-11(2)25)18(30-12(3)26)20(31-13)33-17-16(14-9-28-22(4,5)34-14)32-21-19(17)35-23(6,7)36-21/h13-21H,8-9H2,1-7H3/t13-,14?,15+,16?,17?,18+,19?,20-,21?/m1/s1
InChIKeyMQCFJXPPEQIJPD-JRCUSTFLSA-N
XLogP0.55
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.51
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 14562325
[(2S,3S)-6-[[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 177499378
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 51403893
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
[(3aR,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 27059385
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(1S,2S,6S,7R,8R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]oxan-2-yl]methyl acetate
CID 98453380
[(3R,6R)-4,5-diacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134972278
[(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate
CID 59701747
[(3R,6R)-3,4,5-triacetyloxy-6-[[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]oxan-2-yl]methyl acetate
CID 134972340
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] carbamate
CID 101174255
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-2-yl]methyl acetate
CID 13021233
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S,5R)-5-[(4S,5R)-2,2-dimethyl-5-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 59022340

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate (CID 91691864) is [(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC2C(C3COC(C)(C)O3)OC3OC(C)(C)OC32)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate?
The InChIKey is MQCFJXPPEQIJPD-JRCUSTFLSA-N. The full InChI is InChI=1S/C23H34O13/c1-10(24)27-8-13-15(29-11(2)25)18(30-12(3)26)20(31-13)33-17-16(14-9-28-22(4,5)34-14)32-21-19(17)35-23(6,7)36-21/h13-21H,8-9H2,1-7H3/t13-,14?,15+,16?,17?,18+,19?,20-,21?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate has a molecular weight of 518.51 g/mol, XLogP of 0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4-diacetyloxy-5-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 91691864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).