[(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C35H41NO8 — CID 134883078

IUPAC[(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC=C1O[C@H](COCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C35H41NO8/c1-25-31(43-30(37)20-36-34(38)44-35(2,3)4)33(41-23-28-18-12-7-13-19-28)32(40-22-27-16-10-6-11-17-27)29(42-25)24-39-21-26-14-8-5-9-15-26/h5-19,29,31-33H,1,20-24H2,2-4H3,(H,36,38)/t29-,31+,32?,33-/m1/s1
InChIKeyOEQLGFBSYCHBBW-DZNNXVDFSA-N
MW603.71 g/mol
LogP5.72
Rot. Bonds13

About [(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 134883078) has the molecular formula C35H41NO8 and a molecular weight of 603.71 g/mol. Its IUPAC name is [(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID134883078
Molecular FormulaC35H41NO8
Molecular Weight603.71 g/mol
Exact Mass603.28
IUPAC Name[(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC=C1O[C@H](COCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C35H41NO8/c1-25-31(43-30(37)20-36-34(38)44-35(2,3)4)33(41-23-28-18-12-7-13-19-28)32(40-22-27-16-10-6-11-17-27)29(42-25)24-39-21-26-14-8-5-9-15-26/h5-19,29,31-33H,1,20-24H2,2-4H3,(H,36,38)/t29-,31+,32?,33-/m1/s1
InChIKeyOEQLGFBSYCHBBW-DZNNXVDFSA-N
XLogP5.72
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.71
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate 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

tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 102284391
[(3R,4S,5S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 1,3-dioxoisoindole-2-carboxylate
CID 100981937
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate
CID 10929773
tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
CID 102331957
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate
CID 101168393
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
CID 11104600
tert-butyl [(2R,3S,4R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-4-yl] carbonate
CID 101338434
tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate
CID 156903269
(2R,3S,4R)-6-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 53391581
[(1Z)-1-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ylidene]ethyl] acetate
CID 101238772

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 134883078) is [(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is C=C1O[C@H](COCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of [(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is OEQLGFBSYCHBBW-DZNNXVDFSA-N. The full InChI is InChI=1S/C35H41NO8/c1-25-31(43-30(37)20-36-34(38)44-35(2,3)4)33(41-23-28-18-12-7-13-19-28)32(40-22-27-16-10-6-11-17-27)29(42-25)24-39-21-26-14-8-5-9-15-26/h5-19,29,31-33H,1,20-24H2,2-4H3,(H,36,38)/t29-,31+,32?,33-/m1/s1.
What are the key properties of [(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 603.71 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 134883078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).