methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate

C35H41NO7 — CID 101378614

IUPACmethyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate
SMILESCOC(=O)[C@@]1(NC(C)=O)CCC[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]21
InChIInChI=1S/C35H41NO7/c1-25(37)36-35(34(38)39-2)20-12-19-29-31(41-22-27-15-8-4-9-16-27)32(42-23-28-17-10-5-11-18-28)30(43-33(29)35)24-40-21-26-13-6-3-7-14-26/h3-11,13-18,29-33H,12,19-24H2,1-2H3,(H,36,37)/t29-,30+,31+,32+,33-,35+/m0/s1
InChIKeyVCPFWOCNBCTWQR-GVTOLOONSA-N
MW587.71 g/mol
LogP4.99
Rot. Bonds12

About methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate

methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate (PubChem CID 101378614) has the molecular formula C35H41NO7 and a molecular weight of 587.71 g/mol. Its IUPAC name is methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate
PubChem CID101378614
Molecular FormulaC35H41NO7
Molecular Weight587.71 g/mol
Exact Mass587.29
IUPAC Namemethyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate
SMILESCOC(=O)[C@@]1(NC(C)=O)CCC[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]21
InChIInChI=1S/C35H41NO7/c1-25(37)36-35(34(38)39-2)20-12-19-29-31(41-22-27-15-8-4-9-16-27)32(42-23-28-17-10-5-11-18-28)30(43-33(29)35)24-40-21-26-13-6-3-7-14-26/h3-11,13-18,29-33H,12,19-24H2,1-2H3,(H,36,37)/t29-,30+,31+,32+,33-,35+/m0/s1
InChIKeyVCPFWOCNBCTWQR-GVTOLOONSA-N
XLogP4.99
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.71
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095
[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
methyl (2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 11214760
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683
N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 132563700
N-[(2R,3S,4S,5R,6R)-3-chloro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 23730048

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate?
The IUPAC name of methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate (CID 101378614) is methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate?
The canonical SMILES for methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate is COC(=O)[C@@]1(NC(C)=O)CCC[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H]21.
What is the InChIKey of methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate?
The InChIKey is VCPFWOCNBCTWQR-GVTOLOONSA-N. The full InChI is InChI=1S/C35H41NO7/c1-25(37)36-35(34(38)39-2)20-12-19-29-31(41-22-27-15-8-4-9-16-27)32(42-23-28-17-10-5-11-18-28)30(43-33(29)35)24-40-21-26-13-6-3-7-14-26/h3-11,13-18,29-33H,12,19-24H2,1-2H3,(H,36,37)/t29-,30+,31+,32+,33-,35+/m0/s1.
What are the key properties of methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate?
methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate has a molecular weight of 587.71 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate is sourced from PubChem (CID 101378614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).