benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate

C38H40O9 — CID 45482099

IUPACbenzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
SMILESCO[C@H]1O[C@@H]([C@@H](O)C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]2(OCc3ccccc3)[C@@H](OCc3ccccc3)CO[C@@H]12
InChIInChI=1S/C38H40O9/c1-41-37-35-38(46-25-30-20-12-5-13-21-30,31(26-44-35)42-22-27-14-6-2-7-15-27)34(43-23-28-16-8-3-9-17-28)33(47-37)32(39)36(40)45-24-29-18-10-4-11-19-29/h2-21,31-35,37,39H,22-26H2,1H3/t31-,32+,33-,34+,35-,37-,38-/m0/s1
InChIKeyWYWAMKOIDUUTQQ-LEVNGWQZSA-N
MW640.73 g/mol
LogP4.99
Rot. Bonds14

About benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate

benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate (PubChem CID 45482099) has the molecular formula C38H40O9 and a molecular weight of 640.73 g/mol. Its IUPAC name is benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
PubChem CID45482099
Molecular FormulaC38H40O9
Molecular Weight640.73 g/mol
Exact Mass640.27
IUPAC Namebenzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
SMILESCO[C@H]1O[C@@H]([C@@H](O)C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]2(OCc3ccccc3)[C@@H](OCc3ccccc3)CO[C@@H]12
InChIInChI=1S/C38H40O9/c1-41-37-35-38(46-25-30-20-12-5-13-21-30,31(26-44-35)42-22-27-14-6-2-7-15-27)34(43-23-28-16-8-3-9-17-28)33(47-37)32(39)36(40)45-24-29-18-10-4-11-19-29/h2-21,31-35,37,39H,22-26H2,1H3/t31-,32+,33-,34+,35-,37-,38-/m0/s1
InChIKeyWYWAMKOIDUUTQQ-LEVNGWQZSA-N
XLogP4.99
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.73
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate?
The IUPAC name of benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate (CID 45482099) is benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate.
What is the SMILES notation for benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate?
The canonical SMILES for benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate is CO[C@H]1O[C@@H]([C@@H](O)C(=O)OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]2(OCc3ccccc3)[C@@H](OCc3ccccc3)CO[C@@H]12.
What is the InChIKey of benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate?
The InChIKey is WYWAMKOIDUUTQQ-LEVNGWQZSA-N. The full InChI is InChI=1S/C38H40O9/c1-41-37-35-38(46-25-30-20-12-5-13-21-30,31(26-44-35)42-22-27-14-6-2-7-15-27)34(43-23-28-16-8-3-9-17-28)33(47-37)32(39)36(40)45-24-29-18-10-4-11-19-29/h2-21,31-35,37,39H,22-26H2,1H3/t31-,32+,33-,34+,35-,37-,38-/m0/s1.
What are the key properties of benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate?
benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate has a molecular weight of 640.73 g/mol, XLogP of 4.99, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(3S,3aS,4R,5S,7S,7aR)-7-methoxy-3,3a,4-tris(phenylmethoxy)-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate is sourced from PubChem (CID 45482099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).