7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one

C42H40O7 — CID 11614427

IUPAC7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccccc2)Oc2cc(O[C@@H]3C[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O3)ccc21
InChIInChI=1S/C42H40O7/c43-36-24-37(33-19-11-4-12-20-33)48-38-23-34(21-22-35(36)38)47-41-25-39(45-27-31-15-7-2-8-16-31)42(46-28-32-17-9-3-10-18-32)40(49-41)29-44-26-30-13-5-1-6-14-30/h1-23,37,39-42H,24-29H2/t37?,39-,40-,41+,42+/m1/s1
InChIKeyPARMHGYJVPXWLD-CEKNCRNJSA-N
MW656.78 g/mol
LogP8.27
Rot. Bonds13

About 7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one

7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 11614427) has the molecular formula C42H40O7 and a molecular weight of 656.78 g/mol. Its IUPAC name is 7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID11614427
Molecular FormulaC42H40O7
Molecular Weight656.78 g/mol
Exact Mass656.28
IUPAC Name7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccccc2)Oc2cc(O[C@@H]3C[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O3)ccc21
InChIInChI=1S/C42H40O7/c43-36-24-37(33-19-11-4-12-20-33)48-38-23-34(21-22-35(36)38)47-41-25-39(45-27-31-15-7-2-8-16-31)42(46-28-32-17-9-3-10-18-32)40(49-41)29-44-26-30-13-5-1-6-14-30/h1-23,37,39-42H,24-29H2/t37?,39-,40-,41+,42+/m1/s1
InChIKeyPARMHGYJVPXWLD-CEKNCRNJSA-N
XLogP8.27
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4R,6S)-6-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 126612116
(2R,3R,4S,5S)-7-methoxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxepane
CID 58940191
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
1,3-dimethylazulene;(3S)-6-(3-methylphenyl)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 142858239
(4R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 126612117
[(2R)-4-oxo-2-phenyl-2,3-dihydrochromen-7-yl] sulfamate
CID 59032849
[4-[4-hydroxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 142291509
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
[(2R,3S)-4-[(2R,4S,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
CID 101265064
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
methyl (4R)-4-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentanoate
CID 135000890

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of 7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one (CID 11614427) is 7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one is O=C1CC(c2ccccc2)Oc2cc(O[C@@H]3C[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](COCc4ccccc4)O3)ccc21.
What is the InChIKey of 7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is PARMHGYJVPXWLD-CEKNCRNJSA-N. The full InChI is InChI=1S/C42H40O7/c43-36-24-37(33-19-11-4-12-20-33)48-38-23-34(21-22-35(36)38)47-41-25-39(45-27-31-15-7-2-8-16-31)42(46-28-32-17-9-3-10-18-32)40(49-41)29-44-26-30-13-5-1-6-14-30/h1-23,37,39-42H,24-29H2/t37?,39-,40-,41+,42+/m1/s1.
What are the key properties of 7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one?
7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 656.78 g/mol, XLogP of 8.27, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 11614427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).