(2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C31H35FO5 — CID 10577520

IUPAC(2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC=CC(C)O[C@@H]1O[C@H](COCc2ccccc2)[C@H](F)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C31H35FO5/c1-3-23(2)36-31-30(35-21-26-17-11-6-12-18-26)29(34-20-25-15-9-5-10-16-25)28(32)27(37-31)22-33-19-24-13-7-4-8-14-24/h3-18,23,27-31H,1,19-22H2,2H3/t23?,27-,28+,29+,30-,31-/m1/s1
InChIKeyHWBICSCEQIVUSM-DEFCTHTRSA-N
MW506.61 g/mol
LogP6.03
Rot. Bonds13

About (2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 10577520) has the molecular formula C31H35FO5 and a molecular weight of 506.61 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
PubChem CID10577520
Molecular FormulaC31H35FO5
Molecular Weight506.61 g/mol
Exact Mass506.25
IUPAC Name(2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
SMILESC=CC(C)O[C@@H]1O[C@H](COCc2ccccc2)[C@H](F)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C31H35FO5/c1-3-23(2)36-31-30(35-21-26-17-11-6-12-18-26)29(34-20-25-15-9-5-10-16-25)28(32)27(37-31)22-33-19-24-13-7-4-8-14-24/h3-18,23,27-31H,1,19-22H2,2H3/t23?,27-,28+,29+,30-,31-/m1/s1
InChIKeyHWBICSCEQIVUSM-DEFCTHTRSA-N
XLogP6.03
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxane
CID 102459892
(2R,3R,4R,5R,6R)-5-fluoro-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 59651545
(2R,3R,4R,5R,6R)-3-azido-2-[(2S)-but-3-en-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090917
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-propan-2-yloxyoxolane
CID 14702693
[(2R,3R,4S,5R,6R)-2-[(2S)-but-3-en-2-yl]oxy-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101103261
(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxane
CID 146165602
(2R,3R,4S,5R,6R)-2-(1-chloroprop-2-enoxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67563296
(4R,5R)-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 138518451
(2S,3R,4S,5R,6R)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10963520
(2S,3R,4R,5S)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 118336610
(3R,4R,5R)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 126693162
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 10577520) is (2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is C=CC(C)O[C@@H]1O[C@H](COCc2ccccc2)[C@H](F)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
The InChIKey is HWBICSCEQIVUSM-DEFCTHTRSA-N. The full InChI is InChI=1S/C31H35FO5/c1-3-23(2)36-31-30(35-21-26-17-11-6-12-18-26)29(34-20-25-15-9-5-10-16-25)28(32)27(37-31)22-33-19-24-13-7-4-8-14-24/h3-18,23,27-31H,1,19-22H2,2H3/t23?,27-,28+,29+,30-,31-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?
(2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 506.61 g/mol, XLogP of 6.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-2-but-3-en-2-yloxy-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 10577520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).