[(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate

C38H40O7 — CID 101238772

IUPAC[(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H40O7/c1-28(44-29(2)39)35-37(42-25-32-19-11-5-12-20-32)38(43-26-33-21-13-6-14-22-33)36(41-24-31-17-9-4-10-18-31)34(45-35)27-40-23-30-15-7-3-8-16-30/h3-22,34,36-38H,23-27H2,1-2H3/b35-28-/t34-,36-,37+,38+/m1/s1
InChIKeyZVGNCXQTVBAODJ-YCVRUMBYSA-N
MW608.73 g/mol
LogP7.15
Rot. Bonds14

About [(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate

[(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate (PubChem CID 101238772) has the molecular formula C38H40O7 and a molecular weight of 608.73 g/mol. Its IUPAC name is [(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate.

Molecular Properties

Compound Name[(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate
PubChem CID101238772
Molecular FormulaC38H40O7
Molecular Weight608.73 g/mol
Exact Mass608.28
IUPAC Name[(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate
SMILESCC(=O)O/C(C)=C1\O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H40O7/c1-28(44-29(2)39)35-37(42-25-32-19-11-5-12-20-32)38(43-26-33-21-13-6-14-22-33)36(41-24-31-17-9-4-10-18-31)34(45-35)27-40-23-30-15-7-3-8-16-30/h3-22,34,36-38H,23-27H2,1-2H3/b35-28-/t34-,36-,37+,38+/m1/s1
InChIKeyZVGNCXQTVBAODJ-YCVRUMBYSA-N
XLogP7.15
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2Z,3S,4R,5R)-2-(1-fluoroethylidene)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 71614064
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 102459896

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate?
The IUPAC name of [(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate (CID 101238772) is [(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate.
What is the SMILES notation for [(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate?
The canonical SMILES for [(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate is CC(=O)O/C(C)=C1\O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate?
The InChIKey is ZVGNCXQTVBAODJ-YCVRUMBYSA-N. The full InChI is InChI=1S/C38H40O7/c1-28(44-29(2)39)35-37(42-25-32-19-11-5-12-20-32)38(43-26-33-21-13-6-14-22-33)36(41-24-31-17-9-4-10-18-31)34(45-35)27-40-23-30-15-7-3-8-16-30/h3-22,34,36-38H,23-27H2,1-2H3/b35-28-/t34-,36-,37+,38+/m1/s1.
What are the key properties of [(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate?
[(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate has a molecular weight of 608.73 g/mol, XLogP of 7.15, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate is sourced from PubChem (CID 101238772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).