[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate

C23H36O13 — CID 59022348

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC[C@@H](O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)OC[C@H]1OC(C)=O
InChIInChI=1S/C23H36O13/c1-11(24)31-15-9-29-21(20(33-13(3)26)18(15)32-12(2)25)28-8-14(27)17-19(36-23(6,7)35-17)16-10-30-22(4,5)34-16/h14-21,27H,8-10H2,1-7H3/t14-,15-,16-,17-,18+,19-,20-,21-/m1/s1
InChIKeyXUYRWEJEWJTLNF-BPASCOCISA-N
MW520.53 g/mol
LogP0.19
Rot. Bonds8

About [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate (PubChem CID 59022348) has the molecular formula C23H36O13 and a molecular weight of 520.53 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate
PubChem CID59022348
Molecular FormulaC23H36O13
Molecular Weight520.53 g/mol
Exact Mass520.22
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC[C@@H](O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)OC[C@H]1OC(C)=O
InChIInChI=1S/C23H36O13/c1-11(24)31-15-9-29-21(20(33-13(3)26)18(15)32-12(2)25)28-8-14(27)17-19(36-23(6,7)35-17)16-10-30-22(4,5)34-16/h14-21,27H,8-10H2,1-7H3/t14-,15-,16-,17-,18+,19-,20-,21-/m1/s1
InChIKeyXUYRWEJEWJTLNF-BPASCOCISA-N
XLogP0.19
TPSA154.51 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate with MolForge

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Related Compounds

[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
sodium (4S)-4-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-oxobutanoate
CID 44511294
[(3S,4S,5R,6S)-6-[[(3aR,7R,7aS)-4-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxyoxan-3-yl] acetate
CID 23649685
1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-nitroethanol
CID 73334090
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832
[(3aR,6R,7S,7aR)-7-acetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-yl] acetate
CID 58076536
(1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-one
CID 11044782
[(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
[(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
(Z,1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-en-1-ol
CID 11808745
[(3S,4S,5R,6S)-4,5-diacetyloxy-6-(2-bromoethoxy)oxan-3-yl] acetate
CID 146629560

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate (CID 59022348) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC[C@@H](O)[C@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate?
The InChIKey is XUYRWEJEWJTLNF-BPASCOCISA-N. The full InChI is InChI=1S/C23H36O13/c1-11(24)31-15-9-29-21(20(33-13(3)26)18(15)32-12(2)25)28-8-14(27)17-19(36-23(6,7)35-17)16-10-30-22(4,5)34-16/h14-21,27H,8-10H2,1-7H3/t14-,15-,16-,17-,18+,19-,20-,21-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate has a molecular weight of 520.53 g/mol, XLogP of 0.19, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethoxy]oxan-3-yl] acetate is sourced from PubChem (CID 59022348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).