[(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate

C31H52O13 — CID 58265419

IUPAC[(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](O)[C@H]3OCO[C@@H]3[C@H]3COC(C)(C)O3)[C@H](OC(C)=O)[C@@H](C)[C@@H]2C)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C31H52O13/c1-10-22-15(2)17(4)25(40-19(6)32)30(42-22)36-12-23-16(3)18(5)26(41-20(7)33)29(43-23)35-11-21(34)27-28(38-14-37-27)24-13-39-31(8,9)44-24/h15-18,21-30,34H,10-14H2,1-9H3/t15-,16-,17-,18-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1
InChIKeyQMFUTVYVJUKAEM-FHCBPSDJSA-N
MW632.74 g/mol
LogP2.54
Rot. Bonds11

About [(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate

[(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate (PubChem CID 58265419) has the molecular formula C31H52O13 and a molecular weight of 632.74 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
PubChem CID58265419
Molecular FormulaC31H52O13
Molecular Weight632.74 g/mol
Exact Mass632.34
IUPAC Name[(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](O)[C@H]3OCO[C@@H]3[C@H]3COC(C)(C)O3)[C@H](OC(C)=O)[C@@H](C)[C@@H]2C)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C31H52O13/c1-10-22-15(2)17(4)25(40-19(6)32)30(42-22)36-12-23-16(3)18(5)26(41-20(7)33)29(43-23)35-11-21(34)27-28(38-14-37-27)24-13-39-31(8,9)44-24/h15-18,21-30,34H,10-14H2,1-9H3/t15-,16-,17-,18-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1
InChIKeyQMFUTVYVJUKAEM-FHCBPSDJSA-N
XLogP2.54
TPSA146.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.74
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate (CID 58265419) is [(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate is CC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@@H](O)[C@H]3OCO[C@@H]3[C@H]3COC(C)(C)O3)[C@H](OC(C)=O)[C@@H](C)[C@@H]2C)[C@H](OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is QMFUTVYVJUKAEM-FHCBPSDJSA-N. The full InChI is InChI=1S/C31H52O13/c1-10-22-15(2)17(4)25(40-19(6)32)30(42-22)36-12-23-16(3)18(5)26(41-20(7)33)29(43-23)35-11-21(34)27-28(38-14-37-27)24-13-39-31(8,9)44-24/h15-18,21-30,34H,10-14H2,1-9H3/t15-,16-,17-,18-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
[(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 632.74 g/mol, XLogP of 2.54, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S,5R,6R)-5-acetyloxy-6-[(2R)-2-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]-2-hydroxyethoxy]-3,4-dimethyloxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 58265419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).