(2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one

C32H38O6 — CID 11092534

IUPAC(2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
SMILESCCC(O)(CC)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=O
InChIInChI=1S/C32H38O6/c1-3-32(34,4-2)31-28(33)30(37-22-26-18-12-7-13-19-26)29(36-21-25-16-10-6-11-17-25)27(38-31)23-35-20-24-14-8-5-9-15-24/h5-19,27,29-31,34H,3-4,20-23H2,1-2H3/t27-,29-,30-,31+/m1/s1
InChIKeyYEEZHRZFHKBRCU-RJIGRWNCSA-N
MW518.65 g/mol
LogP5.26
Rot. Bonds13

About (2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one

(2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one (PubChem CID 11092534) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one.

Molecular Properties

Compound Name(2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
PubChem CID11092534
Molecular FormulaC32H38O6
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Name(2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
SMILESCCC(O)(CC)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=O
InChIInChI=1S/C32H38O6/c1-3-32(34,4-2)31-28(33)30(37-22-26-18-12-7-13-19-26)29(36-21-25-16-10-6-11-17-25)27(38-31)23-35-20-24-14-8-5-9-15-24/h5-19,27,29-31,34H,3-4,20-23H2,1-2H3/t27-,29-,30-,31+/m1/s1
InChIKeyYEEZHRZFHKBRCU-RJIGRWNCSA-N
XLogP5.26
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one with MolForge

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Related Compounds

ethyl 2,2-difluoro-2-[(2R,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089164
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
CID 85318993
(2S,3R,4R,5R,6R)-2-(2-hydroxypropan-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101203720
(2R,4R,5R,6R)-2-hydroperoxy-3-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11733269
(2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
CID 102122548
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one?
The IUPAC name of (2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one (CID 11092534) is (2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one.
What is the SMILES notation for (2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one?
The canonical SMILES for (2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one is CCC(O)(CC)[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1=O.
What is the InChIKey of (2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one?
The InChIKey is YEEZHRZFHKBRCU-RJIGRWNCSA-N. The full InChI is InChI=1S/C32H38O6/c1-3-32(34,4-2)31-28(33)30(37-22-26-18-12-7-13-19-26)29(36-21-25-16-10-6-11-17-25)27(38-31)23-35-20-24-14-8-5-9-15-24/h5-19,27,29-31,34H,3-4,20-23H2,1-2H3/t27-,29-,30-,31+/m1/s1.
What are the key properties of (2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one?
(2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one has a molecular weight of 518.65 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-2-(3-hydroxypentan-3-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one is sourced from PubChem (CID 11092534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).