[(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C31H34O7 — CID 101103261

IUPAC[(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESC=C[C@H](C)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H34O7/c1-3-22(2)36-31-29(38-30(33)25-17-11-6-12-18-25)28(35-20-24-15-9-5-10-16-24)27(32)26(37-31)21-34-19-23-13-7-4-8-14-23/h3-18,22,26-29,31-32H,1,19-21H2,2H3/t22-,26+,27+,28-,29+,31+/m0/s1
InChIKeyBHKDPICYGPCNGK-VRUORDSFSA-N
MW518.61 g/mol
LogP4.69
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 101103261) has the molecular formula C31H34O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID101103261
Molecular FormulaC31H34O7
Molecular Weight518.61 g/mol
Exact Mass518.23
IUPAC Name[(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESC=C[C@H](C)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C31H34O7/c1-3-22(2)36-31-29(38-30(33)25-17-11-6-12-18-25)28(35-20-24-15-9-5-10-16-24)27(32)26(37-31)21-34-19-23-13-7-4-8-14-23/h3-18,22,26-29,31-32H,1,19-21H2,2H3/t22-,26+,27+,28-,29+,31+/m0/s1
InChIKeyBHKDPICYGPCNGK-VRUORDSFSA-N
XLogP4.69
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate 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

[(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101468827
[(2S,3R,4S,5R,6R)-2,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 102191021
(2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10577520
[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101071812
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
[5-benzoyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-(4-phenylphenoxy)oxan-4-yl] benzoate
CID 123417894
[(2S,3R,4S,5R,6R)-4-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-3-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 102394562
(2R,3S,4S,5R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 174503596
[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 135033257
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-[tri(propan-2-yl)silyloxymethyl]oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 11974198
[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 175255081

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 101103261) is [(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is C=C[C@H](C)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is BHKDPICYGPCNGK-VRUORDSFSA-N. The full InChI is InChI=1S/C31H34O7/c1-3-22(2)36-31-29(38-30(33)25-17-11-6-12-18-25)28(35-20-24-15-9-5-10-16-24)27(32)26(37-31)21-34-19-23-13-7-4-8-14-23/h3-18,22,26-29,31-32H,1,19-21H2,2H3/t22-,26+,27+,28-,29+,31+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 518.61 g/mol, XLogP of 4.69, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 101103261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).