[(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate

C47H46O10 — CID 68986596

IUPAC[(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate
SMILESCCc1ccc(Cc2ccc(COC3CCCO3)cc2O[C@@H]2O[C@H](COC(=O)c3ccccc3)C[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C47H46O10/c1-2-32-20-22-33(23-21-32)27-38-25-24-34(30-52-42-19-12-26-51-42)28-40(38)56-47-43(57-46(50)37-17-10-5-11-18-37)41(55-45(49)36-15-8-4-9-16-36)29-39(54-47)31-53-44(48)35-13-6-3-7-14-35/h3-11,13-18,20-25,28,39,41-43,47H,2,12,19,26-27,29-31H2,1H3/t39-,41-,42?,43+,47-/m0/s1
InChIKeyBCMLXHSONNBLAV-CDVIWDCDSA-N
MW770.88 g/mol
LogP8.29
Rot. Bonds15

About [(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate

[(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate (PubChem CID 68986596) has the molecular formula C47H46O10 and a molecular weight of 770.88 g/mol. Its IUPAC name is [(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate
PubChem CID68986596
Molecular FormulaC47H46O10
Molecular Weight770.88 g/mol
Exact Mass770.31
IUPAC Name[(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate
SMILESCCc1ccc(Cc2ccc(COC3CCCO3)cc2O[C@@H]2O[C@H](COC(=O)c3ccccc3)C[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C47H46O10/c1-2-32-20-22-33(23-21-32)27-38-25-24-34(30-52-42-19-12-26-51-42)28-40(38)56-47-43(57-46(50)37-17-10-5-11-18-37)41(55-45(49)36-15-8-4-9-16-36)29-39(54-47)31-53-44(48)35-13-6-3-7-14-35/h3-11,13-18,20-25,28,39,41-43,47H,2,12,19,26-27,29-31H2,1H3/t39-,41-,42?,43+,47-/m0/s1
InChIKeyBCMLXHSONNBLAV-CDVIWDCDSA-N
XLogP8.29
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.88
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S,5R,6R)-6-[5-amino-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxyoxan-2-yl]methyl benzoate
CID 68989726
[(2R,3R,4S,5R,6R)-6-[5-(acetyloxymethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methoxyoxan-2-yl]methyl benzoate
CID 68985042
[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate
CID 67631238
[(2S,3R,4S,5R,6R)-6-[5-acetyloxy-2-[(4-ethylphenyl)methyl]phenoxy]-4,5-dibenzoyloxy-3-methyloxan-2-yl]methyl benzoate
CID 68989652
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2S,3R,4S,5R,6R)-2-[5-(2-acetyloxyethyl)-2-[(4-ethylphenyl)methyl]phenoxy]-3,5-dibenzoyloxy-6-[(1R)-1-benzoyloxyethyl]oxan-4-yl] benzoate
CID 68989695
[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
CID 70401992
[(2S,4S,5R,6R)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 11714751
2-[[3-[[2-[[2-[(2-benzylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10392867
(5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate
CID 71171088
1,3-bis[3-(oxan-2-yloxymethyl)phenyl]propan-2-one
CID 146792534
[(3aR,5R)-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 167192071

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate (CID 68986596) is [(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate is CCc1ccc(Cc2ccc(COC3CCCO3)cc2O[C@@H]2O[C@H](COC(=O)c3ccccc3)C[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate?
The InChIKey is BCMLXHSONNBLAV-CDVIWDCDSA-N. The full InChI is InChI=1S/C47H46O10/c1-2-32-20-22-33(23-21-32)27-38-25-24-34(30-52-42-19-12-26-51-42)28-40(38)56-47-43(57-46(50)37-17-10-5-11-18-37)41(55-45(49)36-15-8-4-9-16-36)29-39(54-47)31-53-44(48)35-13-6-3-7-14-35/h3-11,13-18,20-25,28,39,41-43,47H,2,12,19,26-27,29-31H2,1H3/t39-,41-,42?,43+,47-/m0/s1.
What are the key properties of [(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate?
[(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate has a molecular weight of 770.88 g/mol, XLogP of 8.29, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R,6S)-4,5-dibenzoyloxy-6-[2-[(4-ethylphenyl)methyl]-5-(oxolan-2-yloxymethyl)phenoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 68986596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).