(2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial

C26H30O6 — CID 134923017

IUPAC(2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial
SMILESC=CCO[C@@H]([C@H](OCC=C)[C@H](C=O)OCc1ccccc1)[C@H](C=O)OCc1ccccc1
InChIInChI=1S/C26H30O6/c1-3-15-29-25(23(17-27)31-19-21-11-7-5-8-12-21)26(30-16-4-2)24(18-28)32-20-22-13-9-6-10-14-22/h3-14,17-18,23-26H,1-2,15-16,19-20H2/t23-,24-,25+,26+/m0/s1
InChIKeyOKLVKMZJPKBIGN-QEGGNFSNSA-N
MW438.52 g/mol
LogP3.70
Rot. Bonds17

About (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial

(2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial (PubChem CID 134923017) has the molecular formula C26H30O6 and a molecular weight of 438.52 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial
PubChem CID134923017
Molecular FormulaC26H30O6
Molecular Weight438.52 g/mol
Exact Mass438.20
IUPAC Name(2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial
SMILESC=CCO[C@@H]([C@H](OCC=C)[C@H](C=O)OCc1ccccc1)[C@H](C=O)OCc1ccccc1
InChIInChI=1S/C26H30O6/c1-3-15-29-25(23(17-27)31-19-21-11-7-5-8-12-21)26(30-16-4-2)24(18-28)32-20-22-13-9-6-10-14-22/h3-14,17-18,23-26H,1-2,15-16,19-20H2/t23-,24-,25+,26+/m0/s1
InChIKeyOKLVKMZJPKBIGN-QEGGNFSNSA-N
XLogP3.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-5,6-bis(benzyloxy)cyclohex-2-enone
CID 11809004
(2S,3R)-2-(benzyloxy)-3-methoxycyclohexanone
CID 44413811
8,9-Bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162664103
(3R,4R,5R)-3,4-bis(benzyloxy)-5-((benzyloxy)methyl)dihydrofuran-2(3H)-one
CID 11004289
(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-one
CID 10624274
(2S,4S,5R,6R)-2-ethyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440825
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 390832
(2R,4R,4aR,6R,8aR)-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde
CID 40488398
(2S,3R)-2,3-bis(benzyloxy)cyclohexanone
CID 44413568
(2S,3R)-3-(benzyloxy)-2-methoxycyclohexanone
CID 44413810
(2S,4S,5R,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 44440822
(2S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propyloxan-3-one
CID 44440827

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial?
The IUPAC name of (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial (CID 134923017) is (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial.
What is the SMILES notation for (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial?
The canonical SMILES for (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial is C=CCO[C@@H]([C@H](OCC=C)[C@H](C=O)OCc1ccccc1)[C@H](C=O)OCc1ccccc1.
What is the InChIKey of (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial?
The InChIKey is OKLVKMZJPKBIGN-QEGGNFSNSA-N. The full InChI is InChI=1S/C26H30O6/c1-3-15-29-25(23(17-27)31-19-21-11-7-5-8-12-21)26(30-16-4-2)24(18-28)32-20-22-13-9-6-10-14-22/h3-14,17-18,23-26H,1-2,15-16,19-20H2/t23-,24-,25+,26+/m0/s1.
What are the key properties of (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial?
(2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial has a molecular weight of 438.52 g/mol, XLogP of 3.70, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2,5-bis(phenylmethoxy)-3,4-bis(prop-2-enoxy)hexanedial is sourced from PubChem (CID 134923017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).