(2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane

C31H32O5 — CID 102479656

IUPAC(2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane
SMILESC#CCO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=C
InChIInChI=1S/C31H32O5/c1-3-19-33-31-24(2)29(34-21-26-15-9-5-10-16-26)30(35-22-27-17-11-6-12-18-27)28(36-31)23-32-20-25-13-7-4-8-14-25/h1,4-18,28-31H,2,19-23H2/t28-,29-,30+,31+/m1/s1
InChIKeyDIOCIVJZRIJZSN-VKONIRKNSA-N
MW484.59 g/mol
LogP5.30
Rot. Bonds12

About (2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane

(2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane (PubChem CID 102479656) has the molecular formula C31H32O5 and a molecular weight of 484.59 g/mol. Its IUPAC name is (2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane.

Molecular Properties

Compound Name(2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane
PubChem CID102479656
Molecular FormulaC31H32O5
Molecular Weight484.59 g/mol
Exact Mass484.22
IUPAC Name(2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane
SMILESC#CCO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=C
InChIInChI=1S/C31H32O5/c1-3-19-33-31-24(2)29(34-21-26-15-9-5-10-16-26)30(35-22-27-17-11-6-12-18-27)28(36-31)23-32-20-25-13-7-4-8-14-25/h1,4-18,28-31H,2,19-23H2/t28-,29-,30+,31+/m1/s1
InChIKeyDIOCIVJZRIJZSN-VKONIRKNSA-N
XLogP5.30
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11733269
(2S,4R,5R,6R)-3-methylidene-2-(oxiran-2-ylmethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25108433
(2S,4R,5R,6R)-2-(2,2-dimethoxyethoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102479657
(4R,5R,6R)-2-(4-methoxyphenoxy)-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 102169011
(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-(prop-2-ynoxymethyl)-3,4-dihydro-2H-pyran
CID 24755919
2-methoxy-3-methylidene-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 154734225
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,4R,5S,6R)-3-methylidene-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101445116
(3R,4R,5R,6R)-2-ethynyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 126704170
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane?
The IUPAC name of (2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane (CID 102479656) is (2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane.
What is the SMILES notation for (2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane?
The canonical SMILES for (2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane is C#CCO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=C.
What is the InChIKey of (2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane?
The InChIKey is DIOCIVJZRIJZSN-VKONIRKNSA-N. The full InChI is InChI=1S/C31H32O5/c1-3-19-33-31-24(2)29(34-21-26-15-9-5-10-16-26)30(35-22-27-17-11-6-12-18-27)28(36-31)23-32-20-25-13-7-4-8-14-25/h1,4-18,28-31H,2,19-23H2/t28-,29-,30+,31+/m1/s1.
What are the key properties of (2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane?
(2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane has a molecular weight of 484.59 g/mol, XLogP of 5.30, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6S)-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-ynoxyoxane is sourced from PubChem (CID 102479656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).