methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate

C29H32O7 — CID 10505291

IUPACmethyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H]1[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](CO)OCc1ccccc1
InChIInChI=1S/C29H32O7/c1-32-29(31)28-27(36-28)26(35-20-23-15-9-4-10-16-23)25(34-19-22-13-7-3-8-14-22)24(17-30)33-18-21-11-5-2-6-12-21/h2-16,24-28,30H,17-20H2,1H3/t24-,25+,26-,27+,28+/m1/s1
InChIKeyCWPCMLDTWSAARU-VFHRMQJUSA-N
MW492.57 g/mol
LogP3.68
Rot. Bonds14

About methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate

methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate (PubChem CID 10505291) has the molecular formula C29H32O7 and a molecular weight of 492.57 g/mol. Its IUPAC name is methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate
PubChem CID10505291
Molecular FormulaC29H32O7
Molecular Weight492.57 g/mol
Exact Mass492.21
IUPAC Namemethyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@H]1[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](CO)OCc1ccccc1
InChIInChI=1S/C29H32O7/c1-32-29(31)28-27(36-28)26(35-20-23-15-9-4-10-16-23)25(34-19-22-13-7-3-8-14-22)24(17-30)33-18-21-11-5-2-6-12-21/h2-16,24-28,30H,17-20H2,1H3/t24-,25+,26-,27+,28+/m1/s1
InChIKeyCWPCMLDTWSAARU-VFHRMQJUSA-N
XLogP3.68
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate with MolForge

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Related Compounds

(2R,3S,4S,5R)-2,3,4-tris(phenylmethoxy)hexane-1,5-diol
CID 11048386
(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
CID 15385583
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
(2R,3R,4S,5R)-6-hydroxy-2,3,4,5-tetrakis(phenylmethoxy)hexanal
CID 54316923
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
methyl (2S,3R,4R)-3-hydroxy-4-(phenylmethoxymethyl)oxetane-2-carboxylate
CID 15546087
methyl (2R,3S,4S)-2-hydroxy-3,4-bis(phenylmethoxy)hexanoate
CID 10737104
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184
(2S,3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(naphthalen-2-ylmethoxy)-2,3-bis(phenylmethoxy)butan-1-ol
CID 25193976
(2S,3S)-3-phenylmethoxybutane-1,2,4-triol
CID 10921802

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate (CID 10505291) is methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate is COC(=O)[C@H]1O[C@H]1[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](CO)OCc1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate?
The InChIKey is CWPCMLDTWSAARU-VFHRMQJUSA-N. The full InChI is InChI=1S/C29H32O7/c1-32-29(31)28-27(36-28)26(35-20-23-15-9-4-10-16-23)25(34-19-22-13-7-3-8-14-22)24(17-30)33-18-21-11-5-2-6-12-21/h2-16,24-28,30H,17-20H2,1H3/t24-,25+,26-,27+,28+/m1/s1.
What are the key properties of methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate?
methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate has a molecular weight of 492.57 g/mol, XLogP of 3.68, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate is sourced from PubChem (CID 10505291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).