methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C21H20O6 — CID 177491975

IUPACmethyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@@]12C(=O)OC[C@@H]1[C@H]2c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C21H20O6/c1-24-17-10-14(8-9-16(17)26-11-13-6-4-3-5-7-13)18-15-12-27-20(23)21(15,18)19(22)25-2/h3-10,15,18H,11-12H2,1-2H3/t15-,18-,21-/m1/s1
InChIKeySIIKBFCJXCVZIS-FQELHTAISA-N
MW368.39 g/mol
LogP2.70
Rot. Bonds6

About methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 177491975) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID177491975
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Namemethyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)[C@@]12C(=O)OC[C@@H]1[C@H]2c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C21H20O6/c1-24-17-10-14(8-9-16(17)26-11-13-6-4-3-5-7-13)18-15-12-27-20(23)21(15,18)19(22)25-2/h3-10,15,18H,11-12H2,1-2H3/t15-,18-,21-/m1/s1
InChIKeySIIKBFCJXCVZIS-FQELHTAISA-N
XLogP2.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Related Compounds

2-(3-methoxy-4-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82228571
(3S,4S)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)oxolan-2-one
CID 177415450
methyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845655
(3S,4R)-3-hydroxy-4-[(S)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10769382
methyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845663
(3S,4S,5S)-5-(3-methoxy-4-phenylmethoxyphenyl)-3,4-dimethyloxolan-2-one
CID 102187851
[(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 2411721
(4R)-5-benzoyl-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 41114767
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]cyclopropanecarboxamide
CID 9325326
cyclopentyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1123112
(4R)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1192679
(4S)-4-[(R)-hydroxy-(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylideneoxolan-2-one
CID 162399327

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 177491975) is methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is COC(=O)[C@@]12C(=O)OC[C@@H]1[C@H]2c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is SIIKBFCJXCVZIS-FQELHTAISA-N. The full InChI is InChI=1S/C21H20O6/c1-24-17-10-14(8-9-16(17)26-11-13-6-4-3-5-7-13)18-15-12-27-20(23)21(15,18)19(22)25-2/h3-10,15,18H,11-12H2,1-2H3/t15-,18-,21-/m1/s1.
What are the key properties of methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,6S)-6-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 177491975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).