(2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde

C27H34O6 — CID 101162056

IUPAC(2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde
SMILESC=CC[C@@H]1O[C@H](C=O)[C@@H](OCCOCC)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H34O6/c1-3-11-23-25(31-19-21-12-7-5-8-13-21)27(32-20-22-14-9-6-10-15-22)26(24(18-28)33-23)30-17-16-29-4-2/h3,5-10,12-15,18,23-27H,1,4,11,16-17,19-20H2,2H3/t23-,24+,25-,26+,27+/m0/s1
InChIKeyQOZYHTTYQLHSCB-XQDVFQCSSA-N
MW454.56 g/mol
LogP4.12
Rot. Bonds14

About (2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde

(2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde (PubChem CID 101162056) has the molecular formula C27H34O6 and a molecular weight of 454.56 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde
PubChem CID101162056
Molecular FormulaC27H34O6
Molecular Weight454.56 g/mol
Exact Mass454.24
IUPAC Name(2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde
SMILESC=CC[C@@H]1O[C@H](C=O)[C@@H](OCCOCC)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C27H34O6/c1-3-11-23-25(31-19-21-12-7-5-8-13-21)27(32-20-22-14-9-6-10-15-22)26(24(18-28)33-23)30-17-16-29-4-2/h3,5-10,12-15,18,23-27H,1,4,11,16-17,19-20H2,2H3/t23-,24+,25-,26+,27+/m0/s1
InChIKeyQOZYHTTYQLHSCB-XQDVFQCSSA-N
XLogP4.12
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
tert-butyl-dimethyl-[[(2R,3R,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-prop-2-enyloxan-2-yl]methoxy]silane
CID 72723984
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-amine
CID 10838227
(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane
CID 101181332
(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propa-1,2-dienyloxane
CID 102262531
(2S,3R,4S,5R,6R)-2-(ethoxymethylsulfanyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10675294

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde?
The IUPAC name of (2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde (CID 101162056) is (2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde.
What is the SMILES notation for (2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde?
The canonical SMILES for (2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde is C=CC[C@@H]1O[C@H](C=O)[C@@H](OCCOCC)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde?
The InChIKey is QOZYHTTYQLHSCB-XQDVFQCSSA-N. The full InChI is InChI=1S/C27H34O6/c1-3-11-23-25(31-19-21-12-7-5-8-13-21)27(32-20-22-14-9-6-10-15-22)26(24(18-28)33-23)30-17-16-29-4-2/h3,5-10,12-15,18,23-27H,1,4,11,16-17,19-20H2,2H3/t23-,24+,25-,26+,27+/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde?
(2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde has a molecular weight of 454.56 g/mol, XLogP of 4.12, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-3-(2-ethoxyethoxy)-4,5-bis(phenylmethoxy)-6-prop-2-enyloxane-2-carbaldehyde is sourced from PubChem (CID 101162056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).