(3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde

C28H30O6 — CID 51350664

IUPAC(3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
SMILESCOC1(C=O)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H30O6/c1-30-28(21-29)27(33-19-24-15-9-4-10-16-24)26(32-18-23-13-7-3-8-14-23)25(34-28)20-31-17-22-11-5-2-6-12-22/h2-16,21,25-27H,17-20H2,1H3/t25-,26-,27+,28?/m0/s1
InChIKeyMYVZFJVFEUYHNU-JWHBBQGKSA-N
MW462.54 g/mol
LogP4.31
Rot. Bonds12

About (3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde

(3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde (PubChem CID 51350664) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is (3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
PubChem CID51350664
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Name(3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
SMILESCOC1(C=O)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C28H30O6/c1-30-28(21-29)27(33-19-24-15-9-4-10-16-24)26(32-18-23-13-7-3-8-14-23)25(34-28)20-31-17-22-11-5-2-6-12-22/h2-16,21,25-27H,17-20H2,1H3/t25-,26-,27+,28?/m0/s1
InChIKeyMYVZFJVFEUYHNU-JWHBBQGKSA-N
XLogP4.31
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S,6R)-2-ethenyl-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 122227332
(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 88609007
2-[(2S,3R,4S,5R,6R)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetic acid
CID 10985025
(1S,2R,3R,5S,8S,9S,10R,11S)-1,2,9,10-tetrakis(phenylmethoxy)-3,11-bis(phenylmethoxymethyl)-4,7,12,14-tetraoxadispiro[4.2.48.25]tetradecane
CID 102255376
(2S,4S,5S)-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(3S,4S,6R)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxane
CID 146029712
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,2-bis(prop-2-enyl)oxane
CID 11422071
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,4S,5S)-2-cyclohexyloxy-2-ethenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 146029719
(5S,8R)-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]dec-2-ene
CID 134833756

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde?
The IUPAC name of (3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde (CID 51350664) is (3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde.
What is the SMILES notation for (3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde?
The canonical SMILES for (3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde is COC1(C=O)O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde?
The InChIKey is MYVZFJVFEUYHNU-JWHBBQGKSA-N. The full InChI is InChI=1S/C28H30O6/c1-30-28(21-29)27(33-19-24-15-9-4-10-16-24)26(32-18-23-13-7-3-8-14-23)25(34-28)20-31-17-22-11-5-2-6-12-22/h2-16,21,25-27H,17-20H2,1H3/t25-,26-,27+,28?/m0/s1.
What are the key properties of (3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde?
(3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde has a molecular weight of 462.54 g/mol, XLogP of 4.31, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-methoxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde is sourced from PubChem (CID 51350664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).