2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one

C39H42O6 — CID 165344540

IUPAC2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one
SMILESO=C1CCCC1[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C39H42O6/c40-34-23-13-22-33(34)36-38(43-26-31-18-9-3-10-19-31)39(44-27-32-20-11-4-12-21-32)37(42-25-30-16-7-2-8-17-30)35(45-36)28-41-24-29-14-5-1-6-15-29/h1-12,14-21,33,35-39H,13,22-28H2/t33?,35-,36-,37-,38?,39+/m1/s1
InChIKeyUPXDMRYXHHQDPK-QZYUOGDPSA-N
MW606.76 g/mol
LogP7.10
Rot. Bonds14

About 2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one

2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one (PubChem CID 165344540) has the molecular formula C39H42O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one
PubChem CID165344540
Molecular FormulaC39H42O6
Molecular Weight606.76 g/mol
Exact Mass606.30
IUPAC Name2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one
SMILESO=C1CCCC1[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C39H42O6/c40-34-23-13-22-33(34)36-38(43-26-31-18-9-3-10-19-31)39(44-27-32-20-11-4-12-21-32)37(42-25-30-16-7-2-8-17-30)35(45-36)28-41-24-29-14-5-1-6-15-29/h1-12,14-21,33,35-39H,13,22-28H2/t33?,35-,36-,37-,38?,39+/m1/s1
InChIKeyUPXDMRYXHHQDPK-QZYUOGDPSA-N
XLogP7.10
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
2-[(2R,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 91195205
(2R,5S)-2-bromo-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 135036475
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-thiol
CID 102081049
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-amine
CID 24795389
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(4R)-6-methyl-2-oxo-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 11828552

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one?
The IUPAC name of 2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one (CID 165344540) is 2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one.
What is the SMILES notation for 2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one?
The canonical SMILES for 2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one is O=C1CCCC1[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one?
The InChIKey is UPXDMRYXHHQDPK-QZYUOGDPSA-N. The full InChI is InChI=1S/C39H42O6/c40-34-23-13-22-33(34)36-38(43-26-31-18-9-3-10-19-31)39(44-27-32-20-11-4-12-21-32)37(42-25-30-16-7-2-8-17-30)35(45-36)28-41-24-29-14-5-1-6-15-29/h1-12,14-21,33,35-39H,13,22-28H2/t33?,35-,36-,37-,38?,39+/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one?
2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one has a molecular weight of 606.76 g/mol, XLogP of 7.10, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclopentan-1-one is sourced from PubChem (CID 165344540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).