[2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate

C53H70O16 — CID 89059364

IUPAC[2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESC=CCCCOC1OC(COC2OC(COC3OC(CO)C(OCCCC)C3OC(=O)c3ccccc3)C(OCCCC)C2OC(=O)c2ccccc2)C(OCCCC)C1OC(=O)c1ccccc1
InChIInChI=1S/C53H70O16/c1-5-9-22-32-61-51-46(68-49(56)37-25-18-14-19-26-37)43(59-30-11-7-3)40(65-51)34-63-53-47(69-50(57)38-27-20-15-21-28-38)44(60-31-12-8-4)41(66-53)35-62-52-45(67-48(55)36-23-16-13-17-24-36)42(39(33-54)64-52)58-29-10-6-2/h5,13-21,23-28,39-47,51-54H,1,6-12,22,29-35H2,2-4H3
InChIKeyBCOREGBOQYBOQY-UHFFFAOYSA-N
MW963.13 g/mol
LogP7.40
Rot. Bonds30

About [2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate

[2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 89059364) has the molecular formula C53H70O16 and a molecular weight of 963.13 g/mol. Its IUPAC name is [2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID89059364
Molecular FormulaC53H70O16
Molecular Weight963.13 g/mol
Exact Mass962.47
IUPAC Name[2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate
SMILESC=CCCCOC1OC(COC2OC(COC3OC(CO)C(OCCCC)C3OC(=O)c3ccccc3)C(OCCCC)C2OC(=O)c2ccccc2)C(OCCCC)C1OC(=O)c1ccccc1
InChIInChI=1S/C53H70O16/c1-5-9-22-32-61-51-46(68-49(56)37-25-18-14-19-26-37)43(59-30-11-7-3)40(65-51)34-63-53-47(69-50(57)38-27-20-15-21-28-38)44(60-31-12-8-4)41(66-53)35-62-52-45(67-48(55)36-23-16-13-17-24-36)42(39(33-54)64-52)58-29-10-6-2/h5,13-21,23-28,39-47,51-54H,1,6-12,22,29-35H2,2-4H3
InChIKeyBCOREGBOQYBOQY-UHFFFAOYSA-N
XLogP7.40
TPSA182.20 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.13
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-benzoyloxy-5-pent-4-enoxy-3-phenylmethoxyoxolan-2-yl)methoxy]-5-ethyl-4-phenylmethoxyoxolan-3-yl] benzoate
CID 59345765
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 11977109
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-pent-4-enoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 71490425
[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 89404794
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-[(Z)-hex-3-enoxy]-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 11692701
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 126708366
[(2R,3R,4S,5R,6R)-6-pent-4-enoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 101205999
[(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate
CID 10698748
[2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
CID 71159459
[(2S,3R,5R,6R)-5-benzoyloxy-2-methyl-6-pent-4-enoxyoxan-3-yl] benzoate
CID 164829804
[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 71712501
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 101090470

Frequently Asked Questions

What is the IUPAC name of [2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate (CID 89059364) is [2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate is C=CCCCOC1OC(COC2OC(COC3OC(CO)C(OCCCC)C3OC(=O)c3ccccc3)C(OCCCC)C2OC(=O)c2ccccc2)C(OCCCC)C1OC(=O)c1ccccc1.
What is the InChIKey of [2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is BCOREGBOQYBOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70O16/c1-5-9-22-32-61-51-46(68-49(56)37-25-18-14-19-26-37)43(59-30-11-7-3)40(65-51)34-63-53-47(69-50(57)38-27-20-15-21-28-38)44(60-31-12-8-4)41(66-53)35-62-52-45(67-48(55)36-23-16-13-17-24-36)42(39(33-54)64-52)58-29-10-6-2/h5,13-21,23-28,39-47,51-54H,1,6-12,22,29-35H2,2-4H3.
What are the key properties of [2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate?
[2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 963.13 g/mol, XLogP of 7.40, 30 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-benzoyloxy-5-[(4-benzoyloxy-3-butoxy-5-pent-4-enoxyoxolan-2-yl)methoxy]-3-butoxyoxolan-2-yl]methoxy]-4-butoxy-5-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 89059364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).