4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one

C35H42O7 — CID 101471683

IUPAC4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one
SMILESO=C1CCC(CCO[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)CC1
InChIInChI=1S/C35H42O7/c36-30-18-16-26(17-19-30)20-21-39-35-32(37)34(41-24-29-14-8-3-9-15-29)33(40-23-28-12-6-2-7-13-28)31(42-35)25-38-22-27-10-4-1-5-11-27/h1-15,26,31-35,37H,16-25H2/t31-,32-,33-,34-,35+/m1/s1
InChIKeyXRNOWFIQNAOXRW-JSMUHSIHSA-N
MW574.71 g/mol
LogP5.63
Rot. Bonds14

About 4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one

4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one (PubChem CID 101471683) has the molecular formula C35H42O7 and a molecular weight of 574.71 g/mol. Its IUPAC name is 4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one
PubChem CID101471683
Molecular FormulaC35H42O7
Molecular Weight574.71 g/mol
Exact Mass574.29
IUPAC Name4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one
SMILESO=C1CCC(CCO[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)CC1
InChIInChI=1S/C35H42O7/c36-30-18-16-26(17-19-30)20-21-39-35-32(37)34(41-24-29-14-8-3-9-15-29)33(40-23-28-12-6-2-7-13-28)31(42-35)25-38-22-27-10-4-1-5-11-27/h1-15,26,31-35,37H,16-25H2/t31-,32-,33-,34-,35+/m1/s1
InChIKeyXRNOWFIQNAOXRW-JSMUHSIHSA-N
XLogP5.63
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385
(5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-ol
CID 134865887
(5R)-2-[[(2R)-oxiran-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 134865888
(2R,3R,4R,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101487337
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763
(2S,3R,4R,5R,6R)-2-[[(1R,2R)-2-methylcyclopropyl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11092535
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3R,4R,5S)-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-ol
CID 11267933
(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 87498109
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one?
The IUPAC name of 4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one (CID 101471683) is 4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one.
What is the SMILES notation for 4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one?
The canonical SMILES for 4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one is O=C1CCC(CCO[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)CC1.
What is the InChIKey of 4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one?
The InChIKey is XRNOWFIQNAOXRW-JSMUHSIHSA-N. The full InChI is InChI=1S/C35H42O7/c36-30-18-16-26(17-19-30)20-21-39-35-32(37)34(41-24-29-14-8-3-9-15-29)33(40-23-28-12-6-2-7-13-28)31(42-35)25-38-22-27-10-4-1-5-11-27/h1-15,26,31-35,37H,16-25H2/t31-,32-,33-,34-,35+/m1/s1.
What are the key properties of 4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one?
4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one has a molecular weight of 574.71 g/mol, XLogP of 5.63, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]cyclohexan-1-one is sourced from PubChem (CID 101471683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).