2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol

C41H48O11 — CID 13093593

IUPAC2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol
SMILESCOC1OC(CO)C(OCc2ccccc2)C(OC2OC(CO)C(OCc3ccccc3)C(O)C2OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C41H48O11/c1-45-40-39(49-27-31-20-12-5-13-21-31)38(36(33(23-43)50-40)47-25-29-16-8-3-9-17-29)52-41-37(48-26-30-18-10-4-11-19-30)34(44)35(32(22-42)51-41)46-24-28-14-6-2-7-15-28/h2-21,32-44H,22-27H2,1H3
InChIKeyCXLAFJXGRHWKAO-UHFFFAOYSA-N
MW716.82 g/mol
LogP4.15
Rot. Bonds17

About 2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol

2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol (PubChem CID 13093593) has the molecular formula C41H48O11 and a molecular weight of 716.82 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol
PubChem CID13093593
Molecular FormulaC41H48O11
Molecular Weight716.82 g/mol
Exact Mass716.32
IUPAC Name2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol
SMILESCOC1OC(CO)C(OCc2ccccc2)C(OC2OC(CO)C(OCc3ccccc3)C(O)C2OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C41H48O11/c1-45-40-39(49-27-31-20-12-5-13-21-31)38(36(33(23-43)50-40)47-25-29-16-8-3-9-17-29)52-41-37(48-26-30-18-10-4-11-19-30)34(44)35(32(22-42)51-41)46-24-28-14-6-2-7-15-28/h2-21,32-44H,22-27H2,1H3
InChIKeyCXLAFJXGRHWKAO-UHFFFAOYSA-N
XLogP4.15
TPSA134.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.82
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol
CID 163077178
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
(2S,3R,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 10800923
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
[(3R,6S)-6-[[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 163470543
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 101071806
[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxan-2-yl]methanol
CID 101181245
[(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)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-ol
CID 10863561
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10629194

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol?
The IUPAC name of 2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol (CID 13093593) is 2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol?
The canonical SMILES for 2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol is COC1OC(CO)C(OCc2ccccc2)C(OC2OC(CO)C(OCc3ccccc3)C(O)C2OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol?
The InChIKey is CXLAFJXGRHWKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48O11/c1-45-40-39(49-27-31-20-12-5-13-21-31)38(36(33(23-43)50-40)47-25-29-16-8-3-9-17-29)52-41-37(48-26-30-18-10-4-11-19-30)34(44)35(32(22-42)51-41)46-24-28-14-6-2-7-15-28/h2-21,32-44H,22-27H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol?
2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol has a molecular weight of 716.82 g/mol, XLogP of 4.15, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[2-(hydroxymethyl)-6-methoxy-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,5-bis(phenylmethoxy)oxan-4-ol is sourced from PubChem (CID 13093593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).