(2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one

C44H46O8 — CID 10865399

IUPAC(2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one
SMILESO=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OC[C@H](COCc2ccccc2)OCc2ccccc2)[C@]1(O)COCc1ccccc1
InChIInChI=1S/C44H46O8/c45-42-40(50-29-37-22-12-4-13-23-37)41(51-30-38-24-14-5-15-25-38)43(44(42,46)33-48-27-35-18-8-2-9-19-35)52-32-39(49-28-36-20-10-3-11-21-36)31-47-26-34-16-6-1-7-17-34/h1-25,39-41,43,46H,26-33H2/t39-,40+,41+,43-,44-/m0/s1
InChIKeyRPIFZLSXCUUHET-ILRJTEGBSA-N
MW702.84 g/mol
LogP6.88
Rot. Bonds20

About (2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one

(2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one (PubChem CID 10865399) has the molecular formula C44H46O8 and a molecular weight of 702.84 g/mol. Its IUPAC name is (2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one
PubChem CID10865399
Molecular FormulaC44H46O8
Molecular Weight702.84 g/mol
Exact Mass702.32
IUPAC Name(2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one
SMILESO=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OC[C@H](COCc2ccccc2)OCc2ccccc2)[C@]1(O)COCc1ccccc1
InChIInChI=1S/C44H46O8/c45-42-40(50-29-37-22-12-4-13-23-37)41(51-30-38-24-14-5-15-25-38)43(44(42,46)33-48-27-35-18-8-2-9-19-35)52-32-39(49-28-36-20-10-3-11-21-36)31-47-26-34-16-6-1-7-17-34/h1-25,39-41,43,46H,26-33H2/t39-,40+,41+,43-,44-/m0/s1
InChIKeyRPIFZLSXCUUHET-ILRJTEGBSA-N
XLogP6.88
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4S,5S,6R)-2,2-dichloro-3-hydroxy-4,5,6-tris(phenylmethoxy)-3-(phenylmethoxymethyl)cyclohexan-1-one
CID 14835478
[1-[2,3-bis(phenylmethoxy)propoxymethoxy]-3-phenylmethoxypropan-2-yl]oxymethylbenzene
CID 57272060
1-[(2R)-2,3-bis(phenylmethoxy)propyl]cyclopropane-1-sulfonic acid
CID 86674672
(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
CID 45157418
(4R,5R,6R)-6-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4,5-bis(phenylmethoxy)oxan-2-one
CID 10896942
(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
CID 12994155
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
3-ethoxy-2-phenylmethoxypropan-1-ol
CID 154048431
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1R,2R,4S,5S,6R)-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)cyclohexane-1,2,4-triol
CID 11048887
(3R,4S,5S)-6,6-bis[(4-methoxyphenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 59226813

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one?
The IUPAC name of (2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one (CID 10865399) is (2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one?
The canonical SMILES for (2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one is O=C1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OC[C@H](COCc2ccccc2)OCc2ccccc2)[C@]1(O)COCc1ccccc1.
What is the InChIKey of (2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one?
The InChIKey is RPIFZLSXCUUHET-ILRJTEGBSA-N. The full InChI is InChI=1S/C44H46O8/c45-42-40(50-29-37-22-12-4-13-23-37)41(51-30-38-24-14-5-15-25-38)43(44(42,46)33-48-27-35-18-8-2-9-19-35)52-32-39(49-28-36-20-10-3-11-21-36)31-47-26-34-16-6-1-7-17-34/h1-25,39-41,43,46H,26-33H2/t39-,40+,41+,43-,44-/m0/s1.
What are the key properties of (2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one?
(2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one has a molecular weight of 702.84 g/mol, XLogP of 6.88, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-3-[(2S)-2,3-bis(phenylmethoxy)propoxy]-2-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclopentan-1-one is sourced from PubChem (CID 10865399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).