[(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate

C35H40O7 — CID 11060860

IUPAC[(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate
SMILESC=CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O/C=C/COC(C)=O
InChIInChI=1S/C35H40O7/c1-3-14-31-33(39-22-13-21-38-27(2)36)35(41-25-30-19-11-6-12-20-30)34(40-24-29-17-9-5-10-18-29)32(42-31)26-37-23-28-15-7-4-8-16-28/h3-13,15-20,22,31-35H,1,14,21,23-26H2,2H3/b22-13+/t31-,32+,33-,34+,35+/m0/s1
InChIKeyWSVQJSQWQKUVAS-GPJYUQFWSA-N
MW572.70 g/mol
LogP6.18
Rot. Bonds16

About [(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate

[(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate (PubChem CID 11060860) has the molecular formula C35H40O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is [(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate
PubChem CID11060860
Molecular FormulaC35H40O7
Molecular Weight572.70 g/mol
Exact Mass572.28
IUPAC Name[(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate
SMILESC=CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O/C=C/COC(C)=O
InChIInChI=1S/C35H40O7/c1-3-14-31-33(39-22-13-21-38-27(2)36)35(41-25-30-19-11-6-12-20-30)34(40-24-29-17-9-5-10-18-29)32(42-31)26-37-23-28-15-7-4-8-16-28/h3-13,15-20,22,31-35H,1,14,21,23-26H2,2H3/b22-13+/t31-,32+,33-,34+,35+/m0/s1
InChIKeyWSVQJSQWQKUVAS-GPJYUQFWSA-N
XLogP6.18
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate with MolForge

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Related Compounds

(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-amine
CID 10838227
[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 177438399
[(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate
CID 102207326
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 71732637
[(2R,3R,4S,5R)-6-fluorooxy-5-phenylmethoxy-3,4-bis(prop-2-enoxy)oxan-2-yl]methyl acetate
CID 102123959
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
[(2R,3R,4S)-5-[(E)-hex-2-enyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134931096
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate?
The IUPAC name of [(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate (CID 11060860) is [(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate?
The canonical SMILES for [(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate is C=CC[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O/C=C/COC(C)=O.
What is the InChIKey of [(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate?
The InChIKey is WSVQJSQWQKUVAS-GPJYUQFWSA-N. The full InChI is InChI=1S/C35H40O7/c1-3-14-31-33(39-22-13-21-38-27(2)36)35(41-25-30-19-11-6-12-20-30)34(40-24-29-17-9-5-10-18-29)32(42-31)26-37-23-28-15-7-4-8-16-28/h3-13,15-20,22,31-35H,1,14,21,23-26H2,2H3/b22-13+/t31-,32+,33-,34+,35+/m0/s1.
What are the key properties of [(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate?
[(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate has a molecular weight of 572.70 g/mol, XLogP of 6.18, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate is sourced from PubChem (CID 11060860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).