(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol

C23H32O7 — CID 11546268

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol
SMILESC=CCOc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OCC=C)[C@H]2OCC=C)cc1
InChIInChI=1S/C23H32O7/c1-4-12-26-18-9-7-17(8-10-18)11-15-29-23-22(28-14-6-3)21(27-13-5-2)20(25)19(16-24)30-23/h4-10,19-25H,1-3,11-16H2/t19-,20-,21+,22-,23-/m1/s1
InChIKeyDAMYUEAHKRWFCF-XNBWIAOKSA-N
MW420.50 g/mol
LogP2.03
Rot. Bonds14

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol (PubChem CID 11546268) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol
PubChem CID11546268
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol
SMILESC=CCOc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OCC=C)[C@H]2OCC=C)cc1
InChIInChI=1S/C23H32O7/c1-4-12-26-18-9-7-17(8-10-18)11-15-29-23-22(28-14-6-3)21(27-13-5-2)20(25)19(16-24)30-23/h4-10,19-25H,1-3,11-16H2/t19-,20-,21+,22-,23-/m1/s1
InChIKeyDAMYUEAHKRWFCF-XNBWIAOKSA-N
XLogP2.03
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,6R)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-[2-(4-phenylmethoxyphenyl)ethoxy]oxan-3-ol
CID 135035163
[(2R,3R,4S,5R,6R)-3-acetyloxy-2-[2-[3,4-bis(prop-2-enoxy)phenyl]ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 175066207
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxan-3-ol
CID 11486405
[4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]phenyl] prop-2-enoate
CID 162661013
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2-(hydroxymethyl)-4,5,6-tris(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(prop-2-enoxy)oxan-3-ol
CID 139885827
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methoxy]-6-prop-2-enoxyoxane-3,5-diol
CID 23255634
(2R,3S,4S,5R)-2-(hydroxymethyl)-5,6-bis(prop-2-enoxy)oxane-3,4-diol
CID 67610821
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxy-4-prop-2-enoxyoxane-3,5-diol
CID 11449737
(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166634079
(2R,3R,4S,5S,6R)-2-[2-(4-bromophenyl)ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169106470
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-methoxyphenyl)ethoxy]oxane-3,4,5-triol
CID 172883416
(2R,3R,4S,5S,6R)-2-[(4-buta-2,3-dienoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46882749

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol (CID 11546268) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol is C=CCOc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OCC=C)[C@H]2OCC=C)cc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol?
The InChIKey is DAMYUEAHKRWFCF-XNBWIAOKSA-N. The full InChI is InChI=1S/C23H32O7/c1-4-12-26-18-9-7-17(8-10-18)11-15-29-23-22(28-14-6-3)21(27-13-5-2)20(25)19(16-24)30-23/h4-10,19-25H,1-3,11-16H2/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol has a molecular weight of 420.50 g/mol, XLogP of 2.03, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-4,5-bis(prop-2-enoxy)-6-[2-(4-prop-2-enoxyphenyl)ethoxy]oxan-3-ol is sourced from PubChem (CID 11546268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).