[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate

C24H33Cl3O13 — CID 129420756

IUPAC[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](COC[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1Cl
InChIInChI=1S/C24H33Cl3O13/c1-11(28)34-8-17-19(27)22(37-14(4)31)20(35-12(2)29)18(39-17)7-33-10-24(9-26)23(38-15(5)32)21(36-13(3)30)16(6-25)40-24/h16-23H,6-10H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+/m1/s1
InChIKeyLJRXHHBPRPBNCL-KZVZXOIJSA-N
MW635.87 g/mol
LogP1.28
Rot. Bonds12

About [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate

[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate (PubChem CID 129420756) has the molecular formula C24H33Cl3O13 and a molecular weight of 635.87 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate
PubChem CID129420756
Molecular FormulaC24H33Cl3O13
Molecular Weight635.87 g/mol
Exact Mass634.10
IUPAC Name[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](COC[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1Cl
InChIInChI=1S/C24H33Cl3O13/c1-11(28)34-8-17-19(27)22(37-14(4)31)20(35-12(2)29)18(39-17)7-33-10-24(9-26)23(38-15(5)32)21(36-13(3)30)16(6-25)40-24/h16-23H,6-10H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+/m1/s1
InChIKeyLJRXHHBPRPBNCL-KZVZXOIJSA-N
XLogP1.28
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.87
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-3-chloro-6-[(2R,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 124772535
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dichlorooxan-2-yl]methyl acetate
CID 102136048
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 26470348
[(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate
CID 54124418
[(3R,6R)-3,4,5-triacetyloxy-6-(3-chloropropyl)oxan-2-yl]methyl acetate
CID 88974086
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-2,5-bis(acetyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 89428655
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 90799321
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate (CID 129420756) is [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](COC[C@]2(CCl)O[C@H](CCl)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1Cl.
What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate?
The InChIKey is LJRXHHBPRPBNCL-KZVZXOIJSA-N. The full InChI is InChI=1S/C24H33Cl3O13/c1-11(28)34-8-17-19(27)22(37-14(4)31)20(35-12(2)29)18(39-17)7-33-10-24(9-26)23(38-15(5)32)21(36-13(3)30)16(6-25)40-24/h16-23H,6-10H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate?
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate has a molecular weight of 635.87 g/mol, XLogP of 1.28, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-3-chloro-6-[[(2S,3S,4R,5S)-3,4-diacetyloxy-2,5-bis(chloromethyl)oxolan-2-yl]methoxymethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 129420756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).