4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol

C42H44O8 — CID 134832818

IUPAC4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
SMILESCOc1cc(O)c([C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1OC
InChIInChI=1S/C42H44O8/c1-44-36-23-34(35(43)24-37(36)45-2)39-41(48-27-32-19-11-5-12-20-32)42(49-28-33-21-13-6-14-22-33)40(47-26-31-17-9-4-10-18-31)38(50-39)29-46-25-30-15-7-3-8-16-30/h3-24,38-43H,25-29H2,1-2H3/t38?,39-,40+,41?,42?/m0/s1
InChIKeyPECICQVCNUMQHK-BBQDCZSWSA-N
MW676.81 g/mol
LogP7.82
Rot. Bonds16

About 4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol

4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol (PubChem CID 134832818) has the molecular formula C42H44O8 and a molecular weight of 676.81 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol.

Molecular Properties

Compound Name4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
PubChem CID134832818
Molecular FormulaC42H44O8
Molecular Weight676.81 g/mol
Exact Mass676.30
IUPAC Name4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
SMILESCOc1cc(O)c([C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1OC
InChIInChI=1S/C42H44O8/c1-44-36-23-34(35(43)24-37(36)45-2)39-41(48-27-32-19-11-5-12-20-32)42(49-28-33-21-13-6-14-22-33)40(47-26-31-17-9-4-10-18-31)38(50-39)29-46-25-30-15-7-3-8-16-30/h3-24,38-43H,25-29H2,1-2H3/t38?,39-,40+,41?,42?/m0/s1
InChIKeyPECICQVCNUMQHK-BBQDCZSWSA-N
XLogP7.82
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 101120435
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
2-[1-methoxy-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]naphthalen-2-yl]acetic acid
CID 67287387
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
3,4,5-trimethoxy-2-[(2R,3S,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 101084343
1-[2,6-dihydroxy-4-phenylmethoxy-3-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]ethanone
CID 134839570
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 23080574
(2S,3S,4R,5R)-2-[2,4-bis(phenylmethoxy)phenyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 10604679
2-(3-methoxyphenyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 74036259
(2S,3S,4R,5R,6R)-2-benzyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane;ethane;methoxymethane
CID 91448130
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?
The IUPAC name of 4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol (CID 134832818) is 4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol.
What is the SMILES notation for 4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?
The canonical SMILES for 4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol is COc1cc(O)c([C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?
The InChIKey is PECICQVCNUMQHK-BBQDCZSWSA-N. The full InChI is InChI=1S/C42H44O8/c1-44-36-23-34(35(43)24-37(36)45-2)39-41(48-27-32-19-11-5-12-20-32)42(49-28-33-21-13-6-14-22-33)40(47-26-31-17-9-4-10-18-31)38(50-39)29-46-25-30-15-7-3-8-16-30/h3-24,38-43H,25-29H2,1-2H3/t38?,39-,40+,41?,42?/m0/s1.
What are the key properties of 4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol?
4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol has a molecular weight of 676.81 g/mol, XLogP of 7.82, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol is sourced from PubChem (CID 134832818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).