[(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate

C45H42O10 — CID 68989652

IUPAC[(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate
SMILESCCc1ccc(Cc2ccc(OC(C)=O)cc2O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C45H42O10/c1-4-31-20-22-32(23-21-31)26-36-24-25-37(51-30(3)46)27-38(36)52-45-41(55-44(49)35-18-12-7-13-19-35)40(54-43(48)34-16-10-6-11-17-34)29(2)39(53-45)28-50-42(47)33-14-8-5-9-15-33/h5-25,27,29,39-41,45H,4,26,28H2,1-3H3/t29-,39-,40+,41-,45+/m1/s1
InChIKeyDLQTWEUOOJJVTP-ZNMJACMRSA-N
MW742.82 g/mol
LogP7.81
Rot. Bonds13

About [(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate

[(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate (PubChem CID 68989652) has the molecular formula C45H42O10 and a molecular weight of 742.82 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate
PubChem CID68989652
Molecular FormulaC45H42O10
Molecular Weight742.82 g/mol
Exact Mass742.28
IUPAC Name[(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate
SMILESCCc1ccc(Cc2ccc(OC(C)=O)cc2O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C45H42O10/c1-4-31-20-22-32(23-21-31)26-36-24-25-37(51-30(3)46)27-38(36)52-45-41(55-44(49)35-18-12-7-13-19-35)40(54-43(48)34-16-10-6-11-17-34)29(2)39(53-45)28-50-42(47)33-14-8-5-9-15-33/h5-25,27,29,39-41,45H,4,26,28H2,1-3H3/t29-,39-,40+,41-,45+/m1/s1
InChIKeyDLQTWEUOOJJVTP-ZNMJACMRSA-N
XLogP7.81
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.82
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate (CID 68989652) is [(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate is CCc1ccc(Cc2ccc(OC(C)=O)cc2O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate?
The InChIKey is DLQTWEUOOJJVTP-ZNMJACMRSA-N. The full InChI is InChI=1S/C45H42O10/c1-4-31-20-22-32(23-21-31)26-36-24-25-37(51-30(3)46)27-38(36)52-45-41(55-44(49)35-18-12-7-13-19-35)40(54-43(48)34-16-10-6-11-17-34)29(2)39(53-45)28-50-42(47)33-14-8-5-9-15-33/h5-25,27,29,39-41,45H,4,26,28H2,1-3H3/t29-,39-,40+,41-,45+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate?
[(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate has a molecular weight of 742.82 g/mol, XLogP of 7.81, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 68989652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).