benzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate

C29H32O6 — CID 59011060

IUPACbenzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1OCC(O)[C@@H](OCc2ccccc2)[C@H]1OCCCc1ccccc1
InChIInChI=1S/C29H32O6/c30-25-21-34-28(29(31)35-20-24-15-8-3-9-16-24)27(26(25)33-19-23-13-6-2-7-14-23)32-18-10-17-22-11-4-1-5-12-22/h1-9,11-16,25-28,30H,10,17-21H2/t25?,26-,27-,28?/m1/s1
InChIKeyAIVRUNTTXZZFHQ-IEBRUALESA-N
MW476.57 g/mol
LogP4.09
Rot. Bonds11

About benzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate

benzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate (PubChem CID 59011060) has the molecular formula C29H32O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is benzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate
PubChem CID59011060
Molecular FormulaC29H32O6
Molecular Weight476.57 g/mol
Exact Mass476.22
IUPAC Namebenzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1OCC(O)[C@@H](OCc2ccccc2)[C@H]1OCCCc1ccccc1
InChIInChI=1S/C29H32O6/c30-25-21-34-28(29(31)35-20-24-15-8-3-9-16-24)27(26(25)33-19-23-13-6-2-7-14-23)32-18-10-17-22-11-4-1-5-12-22/h1-9,11-16,25-28,30H,10,17-21H2/t25?,26-,27-,28?/m1/s1
InChIKeyAIVRUNTTXZZFHQ-IEBRUALESA-N
XLogP4.09
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3R,5R)-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 163625128
benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 124523716
benzyl (4R)-5-hydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 66677365
(3R,4S,5R,6S)-5,6-dimethyl-4-phenylmethoxyoxan-3-ol
CID 122658990
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 171395752
2-O-benzyl 3-O-butyl (2S,3R)-oxirane-2,3-dicarboxylate
CID 11161750
3-phenylpropyl 4-(ethylamino)oxolane-3-carboxylate
CID 66247348
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
(3R,4R,5R)-5-(iodomethyl)-4-phenylmethoxyoxolan-3-ol
CID 10592798
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
3-phenylmethoxyoxane-2,4,5-triol
CID 19602254

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate?
The IUPAC name of benzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate (CID 59011060) is benzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate?
The canonical SMILES for benzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate is O=C(OCc1ccccc1)C1OCC(O)[C@@H](OCc2ccccc2)[C@H]1OCCCc1ccccc1.
What is the InChIKey of benzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate?
The InChIKey is AIVRUNTTXZZFHQ-IEBRUALESA-N. The full InChI is InChI=1S/C29H32O6/c30-25-21-34-28(29(31)35-20-24-15-8-3-9-16-24)27(26(25)33-19-23-13-6-2-7-14-23)32-18-10-17-22-11-4-1-5-12-22/h1-9,11-16,25-28,30H,10,17-21H2/t25?,26-,27-,28?/m1/s1.
What are the key properties of benzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate?
benzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-5-hydroxy-4-phenylmethoxy-3-(3-phenylpropoxy)oxane-2-carboxylate is sourced from PubChem (CID 59011060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).