[(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate

C30H30O11 — CID 98172645

IUPAC[(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC[C@@H]1O[C@H](OC)[C@@H](OC(=O)c2ccccc2OC)[C@@H]1OC(=O)c1ccccc1OC
InChIInChI=1S/C30H30O11/c1-34-21-14-8-5-11-18(21)27(31)38-17-24-25(40-28(32)19-12-6-9-15-22(19)35-2)26(30(37-4)39-24)41-29(33)20-13-7-10-16-23(20)36-3/h5-16,24-26,30H,17H2,1-4H3/t24-,25+,26-,30-/m0/s1
InChIKeyJLVRZJNKSOOYJV-TUAOVVRQSA-N
MW566.56 g/mol
LogP3.69
Rot. Bonds11

About [(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate

[(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate (PubChem CID 98172645) has the molecular formula C30H30O11 and a molecular weight of 566.56 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
PubChem CID98172645
Molecular FormulaC30H30O11
Molecular Weight566.56 g/mol
Exact Mass566.18
IUPAC Name[(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OC[C@@H]1O[C@H](OC)[C@@H](OC(=O)c2ccccc2OC)[C@@H]1OC(=O)c1ccccc1OC
InChIInChI=1S/C30H30O11/c1-34-21-14-8-5-11-18(21)27(31)38-17-24-25(40-28(32)19-12-6-9-15-22(19)35-2)26(30(37-4)39-24)41-29(33)20-13-7-10-16-23(20)36-3/h5-16,24-26,30H,17H2,1-4H3/t24-,25+,26-,30-/m0/s1
InChIKeyJLVRZJNKSOOYJV-TUAOVVRQSA-N
XLogP3.69
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate with MolForge

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Related Compounds

[(2S,3R,4S,5R)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 98172644
[(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 45050673
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate
CID 10700484
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3R,4R,5R,6R)-3,5-dibenzoyloxy-4-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 102185208
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate?
The IUPAC name of [(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate (CID 98172645) is [(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate.
What is the SMILES notation for [(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate?
The canonical SMILES for [(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate is COc1ccccc1C(=O)OC[C@@H]1O[C@H](OC)[C@@H](OC(=O)c2ccccc2OC)[C@@H]1OC(=O)c1ccccc1OC.
What is the InChIKey of [(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate?
The InChIKey is JLVRZJNKSOOYJV-TUAOVVRQSA-N. The full InChI is InChI=1S/C30H30O11/c1-34-21-14-8-5-11-18(21)27(31)38-17-24-25(40-28(32)19-12-6-9-15-22(19)35-2)26(30(37-4)39-24)41-29(33)20-13-7-10-16-23(20)36-3/h5-16,24-26,30H,17H2,1-4H3/t24-,25+,26-,30-/m0/s1.
What are the key properties of [(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate?
[(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate has a molecular weight of 566.56 g/mol, XLogP of 3.69, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate is sourced from PubChem (CID 98172645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).