(2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C32H38O7 — CID 102479657

IUPAC(2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC=C1[C@@H](OCC(OC)OC)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H38O7/c1-24-30(36-20-26-15-9-5-10-16-26)31(37-21-27-17-11-6-12-18-27)28(22-35-19-25-13-7-4-8-14-25)39-32(24)38-23-29(33-2)34-3/h4-18,28-32H,1,19-23H2,2-3H3/t28-,30-,31+,32+/m1/s1
InChIKeyUXZQSDIVZLDLAS-BCSWWHSASA-N
MW534.65 g/mol
LogP5.29
Rot. Bonds15

About (2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 102479657) has the molecular formula C32H38O7 and a molecular weight of 534.65 g/mol. Its IUPAC name is (2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID102479657
Molecular FormulaC32H38O7
Molecular Weight534.65 g/mol
Exact Mass534.26
IUPAC Name(2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC=C1[C@@H](OCC(OC)OC)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C32H38O7/c1-24-30(36-20-26-15-9-5-10-16-26)31(37-21-27-17-11-6-12-18-27)28(22-35-19-25-13-7-4-8-14-25)39-32(24)38-23-29(33-2)34-3/h4-18,28-32H,1,19-23H2,2-3H3/t28-,30-,31+,32+/m1/s1
InChIKeyUXZQSDIVZLDLAS-BCSWWHSASA-N
XLogP5.29
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11733269
(2S,4R,5R,6R)-3-methylidene-2-(oxiran-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25108433
(4R,5R,6R)-2-(4-methoxyphenoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102169011
(2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane
CID 102479656
2-methoxy-3-methylidene-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 154734225
(2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101445116
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,4S,5R,6R)-2-(2,2-dimethoxyethoxy)-4,5-dimethoxy-6-(2-methylpropoxymethyl)-3-phenylmethoxyoxane
CID 102018264
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2Z,3S,4R,5R)-2-(1-fluoroethylidene)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 71614064
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3R,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 102479657) is (2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is C=C1[C@@H](OCC(OC)OC)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is UXZQSDIVZLDLAS-BCSWWHSASA-N. The full InChI is InChI=1S/C32H38O7/c1-24-30(36-20-26-15-9-5-10-16-26)31(37-21-27-17-11-6-12-18-27)28(22-35-19-25-13-7-4-8-14-25)39-32(24)38-23-29(33-2)34-3/h4-18,28-32H,1,19-23H2,2-3H3/t28-,30-,31+,32+/m1/s1.
What are the key properties of (2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 534.65 g/mol, XLogP of 5.29, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 102479657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).