[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate

C24H36O13 — CID 14805569

IUPAC[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O13/c1-12(25)28-9-16-19(32-14(3)27)15(31-13(2)26)8-18(33-16)29-11-24-21(36-23(6,7)37-24)20-17(10-30-24)34-22(4,5)35-20/h15-21H,8-11H2,1-7H3/t15-,16-,17-,18-,19+,20-,21+,24+/m1/s1
InChIKeyBOBHAUFUUCHMID-PKZRQCBXSA-N
MW532.54 g/mol
LogP0.94
Rot. Bonds7

About [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 14805569) has the molecular formula C24H36O13 and a molecular weight of 532.54 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate
PubChem CID14805569
Molecular FormulaC24H36O13
Molecular Weight532.54 g/mol
Exact Mass532.22
IUPAC Name[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C24H36O13/c1-12(25)28-9-16-19(32-14(3)27)15(31-13(2)26)8-18(33-16)29-11-24-21(36-23(6,7)37-24)20-17(10-30-24)34-22(4,5)35-20/h15-21H,8-11H2,1-7H3/t15-,16-,17-,18-,19+,20-,21+,24+/m1/s1
InChIKeyBOBHAUFUUCHMID-PKZRQCBXSA-N
XLogP0.94
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[[(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate
CID 100922217
[3,4-diacetyloxy-6-[(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 14332295
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 16757856
sulfamic acid;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl propanoate
CID 21029654
[(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
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;zinc
CID 87438940
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4,4,4-trifluoro-3-oxobutanoate
CID 11429428
[(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
[(1R,2R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 12671322

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate (CID 14805569) is [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC[C@@]23OC[C@H]4OC(C)(C)O[C@H]4[C@@H]2OC(C)(C)O3)C[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate?
The InChIKey is BOBHAUFUUCHMID-PKZRQCBXSA-N. The full InChI is InChI=1S/C24H36O13/c1-12(25)28-9-16-19(32-14(3)27)15(31-13(2)26)8-18(33-16)29-11-24-21(36-23(6,7)37-24)20-17(10-30-24)34-22(4,5)35-20/h15-21H,8-11H2,1-7H3/t15-,16-,17-,18-,19+,20-,21+,24+/m1/s1.
What are the key properties of [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 532.54 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,6R)-3,4-diacetyloxy-6-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 14805569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).