[(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate

C32H31Cl3O8 — CID 58660046

IUPAC[(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate
SMILESCO[C@@H]1OC(COC(=O)c2ccc(C)c(Cl)c2)[C@H](C)[C@H](OC(=O)c2ccc(C)c(Cl)c2)C1OC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C32H31Cl3O8/c1-16-6-9-20(12-23(16)33)29(36)40-15-26-19(4)27(42-30(37)21-10-7-17(2)24(34)13-21)28(32(39-5)41-26)43-31(38)22-11-8-18(3)25(35)14-22/h6-14,19,26-28,32H,15H2,1-5H3/t19-,26?,27-,28?,32+/m0/s1
InChIKeyACEKYLZFBLCABX-XVQGJIRWSA-N
MW649.95 g/mol
LogP7.19
Rot. Bonds8

About [(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate

[(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate (PubChem CID 58660046) has the molecular formula C32H31Cl3O8 and a molecular weight of 649.95 g/mol. Its IUPAC name is [(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate.

Molecular Properties

Compound Name[(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate
PubChem CID58660046
Molecular FormulaC32H31Cl3O8
Molecular Weight649.95 g/mol
Exact Mass648.11
IUPAC Name[(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate
SMILESCO[C@@H]1OC(COC(=O)c2ccc(C)c(Cl)c2)[C@H](C)[C@H](OC(=O)c2ccc(C)c(Cl)c2)C1OC(=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C32H31Cl3O8/c1-16-6-9-20(12-23(16)33)29(36)40-15-26-19(4)27(42-30(37)21-10-7-17(2)24(34)13-21)28(32(39-5)41-26)43-31(38)22-11-8-18(3)25(35)14-22/h6-14,19,26-28,32H,15H2,1-5H3/t19-,26?,27-,28?,32+/m0/s1
InChIKeyACEKYLZFBLCABX-XVQGJIRWSA-N
XLogP7.19
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.95
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 91256999
[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 159986412
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3R,4R,5S,6S)-4,5-dibenzoyloxy-3-chloro-6-methoxyoxan-2-yl]methyl benzoate
CID 98049171
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(2R,3R,4S,5R,6R)-4,5-bis[(4-bromobenzoyl)oxy]-3-hydroxy-6-methoxyoxan-2-yl]methyl 4-bromobenzoate
CID 22858893
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 11113900
[(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11144948
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 134934815
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 68648134
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(3,4-dimethoxybenzoyl)oxy]oxan-2-yl]methyl 3,4-dimethoxybenzoate
CID 132916927

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate?
The IUPAC name of [(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate (CID 58660046) is [(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate.
What is the SMILES notation for [(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate?
The canonical SMILES for [(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate is CO[C@@H]1OC(COC(=O)c2ccc(C)c(Cl)c2)[C@H](C)[C@H](OC(=O)c2ccc(C)c(Cl)c2)C1OC(=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of [(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate?
The InChIKey is ACEKYLZFBLCABX-XVQGJIRWSA-N. The full InChI is InChI=1S/C32H31Cl3O8/c1-16-6-9-20(12-23(16)33)29(36)40-15-26-19(4)27(42-30(37)21-10-7-17(2)24(34)13-21)28(32(39-5)41-26)43-31(38)22-11-8-18(3)25(35)14-22/h6-14,19,26-28,32H,15H2,1-5H3/t19-,26?,27-,28?,32+/m0/s1.
What are the key properties of [(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate?
[(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate has a molecular weight of 649.95 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6R)-4,5-bis[(3-chloro-4-methylbenzoyl)oxy]-6-methoxy-3-methyloxan-2-yl]methyl 3-chloro-4-methylbenzoate is sourced from PubChem (CID 58660046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).