[(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol

C28H38O4 — CID 140687759

IUPAC[(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol
SMILESC=CCCCCCCCC(C)[C@@H]1O[C@H](CO)[C@@H](Oc2ccccc2)[C@@H]1Oc1ccccc1
InChIInChI=1S/C28H38O4/c1-3-4-5-6-7-8-11-16-22(2)26-28(31-24-19-14-10-15-20-24)27(25(21-29)32-26)30-23-17-12-9-13-18-23/h3,9-10,12-15,17-20,22,25-29H,1,4-8,11,16,21H2,2H3/t22?,25-,26+,27-,28-/m1/s1
InChIKeyKNXYUOSLCZQFTO-FYWPAEFWSA-N
MW438.61 g/mol
LogP6.19
Rot. Bonds14

About [(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol

[(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol (PubChem CID 140687759) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol
PubChem CID140687759
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name[(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol
SMILESC=CCCCCCCCC(C)[C@@H]1O[C@H](CO)[C@@H](Oc2ccccc2)[C@@H]1Oc1ccccc1
InChIInChI=1S/C28H38O4/c1-3-4-5-6-7-8-11-16-22(2)26-28(31-24-19-14-10-15-20-24)27(25(21-29)32-26)30-23-17-12-9-13-18-23/h3,9-10,12-15,17-20,22,25-29H,1,4-8,11,16,21H2,2H3/t22?,25-,26+,27-,28-/m1/s1
InChIKeyKNXYUOSLCZQFTO-FYWPAEFWSA-N
XLogP6.19
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3,4-bis(4-methoxyphenoxy)-5-undec-10-en-2-yloxolan-2-yl]methanol
CID 150771199
[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-undec-10-en-2-yloxolan-2-yl]methanol
CID 140687752
[(2R,3R,4R,5R)-3,4-dioctoxy-5-undec-10-en-2-yloxolan-2-yl]methanol
CID 140687762
undec-10-en-2-ylbenzene
CID 140694797
tridec-12-en-2-ylbenzene
CID 140694820
2-methyl-1-phenylnon-8-en-1-ol
CID 107010040
hept-6-en-2-yl phenyl carbonate
CID 139630372
2-(1-methoxyethyl)-5-undec-10-enyloxolane-3,4-diol
CID 158717952
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-3,5-dimethoxy-6-phenoxyoxan-4-ol
CID 54040662
2-(dimethoxymethyl)-5-undec-10-enyloxolane-3,4-diol
CID 89467401
2-[[3,4-bis(phenylmethoxy)-5-undec-10-enyloxolan-2-yl]methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 78094294
triphenyl(undec-10-enyl)phosphanium
CID 3716115

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol?
The IUPAC name of [(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol (CID 140687759) is [(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol?
The canonical SMILES for [(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol is C=CCCCCCCCC(C)[C@@H]1O[C@H](CO)[C@@H](Oc2ccccc2)[C@@H]1Oc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol?
The InChIKey is KNXYUOSLCZQFTO-FYWPAEFWSA-N. The full InChI is InChI=1S/C28H38O4/c1-3-4-5-6-7-8-11-16-22(2)26-28(31-24-19-14-10-15-20-24)27(25(21-29)32-26)30-23-17-12-9-13-18-23/h3,9-10,12-15,17-20,22,25-29H,1,4-8,11,16,21H2,2H3/t22?,25-,26+,27-,28-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol?
[(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol has a molecular weight of 438.61 g/mol, XLogP of 6.19, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4-diphenoxy-5-undec-10-en-2-yloxolan-2-yl]methanol is sourced from PubChem (CID 140687759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).