(2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane

C31H34O6 — CID 11249104

IUPAC(2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane
SMILESC#CC[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C31H34O6/c1-4-11-27-28(34-22-25-16-18-26(32-2)19-17-25)29(35-20-23-12-7-5-8-13-23)30(31(33-3)37-27)36-21-24-14-9-6-10-15-24/h1,5-10,12-19,27-31H,11,20-22H2,2-3H3/t27-,28-,29+,30-,31+/m1/s1
InChIKeyAFQYZPVGSXTJOK-SAEUYMBFSA-N
MW502.61 g/mol
LogP5.15
Rot. Bonds12

About (2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane

(2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane (PubChem CID 11249104) has the molecular formula C31H34O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane
PubChem CID11249104
Molecular FormulaC31H34O6
Molecular Weight502.61 g/mol
Exact Mass502.24
IUPAC Name(2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane
SMILESC#CC[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C31H34O6/c1-4-11-27-28(34-22-25-16-18-26(32-2)19-17-25)29(35-20-23-12-7-5-8-13-23)30(31(33-3)37-27)36-21-24-14-9-6-10-15-24/h1,5-10,12-19,27-31H,11,20-22H2,2-3H3/t27-,28-,29+,30-,31+/m1/s1
InChIKeyAFQYZPVGSXTJOK-SAEUYMBFSA-N
XLogP5.15
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6R)-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 101103346
[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-2-yl]methanol
CID 101181245
2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetonitrile
CID 135027342
(2S,3S,4R,5R)-2-ethyl-5-methoxy-3-[(4-methoxyphenyl)methoxy]-4-prop-2-ynoxyoxolane
CID 53467505
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
[(2R,3R,4S,5R,6S)-5-[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11365130
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 100969790
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane?
The IUPAC name of (2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane (CID 11249104) is (2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane is C#CC[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc(OC)cc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane?
The InChIKey is AFQYZPVGSXTJOK-SAEUYMBFSA-N. The full InChI is InChI=1S/C31H34O6/c1-4-11-27-28(34-22-25-16-18-26(32-2)19-17-25)29(35-20-23-12-7-5-8-13-23)30(31(33-3)37-27)36-21-24-14-9-6-10-15-24/h1,5-10,12-19,27-31H,11,20-22H2,2-3H3/t27-,28-,29+,30-,31+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane?
(2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane has a molecular weight of 502.61 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane is sourced from PubChem (CID 11249104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).