methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate

C23H26O8 — CID 177490164

IUPACmethyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)OC[C@@H]1[C@@H](OCc1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H26O8/c1-26-17-10-15(11-18(27-2)21(17)28-3)20(30-12-14-8-6-5-7-9-14)16-13-31-23(25)19(16)22(24)29-4/h5-11,16,19-20H,12-13H2,1-4H3/t16-,19-,20-/m0/s1
InChIKeyJBOROMQMJZZAPS-VDGAXYAQSA-N
MW430.45 g/mol
LogP2.93
Rot. Bonds9

About methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate

methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate (PubChem CID 177490164) has the molecular formula C23H26O8 and a molecular weight of 430.45 g/mol. Its IUPAC name is methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate
PubChem CID177490164
Molecular FormulaC23H26O8
Molecular Weight430.45 g/mol
Exact Mass430.16
IUPAC Namemethyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C(=O)OC[C@@H]1[C@@H](OCc1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H26O8/c1-26-17-10-15(11-18(27-2)21(17)28-3)20(30-12-14-8-6-5-7-9-14)16-13-31-23(25)19(16)22(24)29-4/h5-11,16,19-20H,12-13H2,1-4H3/t16-,19-,20-/m0/s1
InChIKeyJBOROMQMJZZAPS-VDGAXYAQSA-N
XLogP2.93
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4R)-4-[(S)-(4-fluorophenyl)-phenylmethyl]-2-oxooxolane-3-carboxylate
CID 134956842
(3R,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 122205764
(3S,4S)-4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 10917283
3-phenyl-3-[(3,4,5-trimethoxyphenyl)methoxy]propanoic acid
CID 91360158
4-[bis(3,4,5-trimethoxyphenyl)methyl]-3-(bromomethyl)oxolan-2-one
CID 19611747
(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-bis(phenylmethoxy)-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 134883106
4-[(4-hydroxy-3,5-dimethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one
CID 73029055
benzyl N-[2,3-dihydroxy-3-(3,4,5-trimethoxyphenyl)propyl]carbamate
CID 171856816
[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate
CID 14409642
ethyl 2-oxo-4-(3,4,5-trimethoxyphenyl)oxolane-3-carboxylate
CID 119054760
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10874437
(3R,4S)-3-[hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalene-1-carbonyl)oxolan-2-one
CID 3010639

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate?
The IUPAC name of methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate (CID 177490164) is methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate is COC(=O)[C@H]1C(=O)OC[C@@H]1[C@@H](OCc1ccccc1)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate?
The InChIKey is JBOROMQMJZZAPS-VDGAXYAQSA-N. The full InChI is InChI=1S/C23H26O8/c1-26-17-10-15(11-18(27-2)21(17)28-3)20(30-12-14-8-6-5-7-9-14)16-13-31-23(25)19(16)22(24)29-4/h5-11,16,19-20H,12-13H2,1-4H3/t16-,19-,20-/m0/s1.
What are the key properties of methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate?
methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate has a molecular weight of 430.45 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-2-oxo-4-[(R)-phenylmethoxy-(3,4,5-trimethoxyphenyl)methyl]oxolane-3-carboxylate is sourced from PubChem (CID 177490164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).