(2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran

C26H34O4 — CID 53255077

IUPAC(2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
SMILESCCCCCCO[C@@H]1C=C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C26H34O4/c1-2-3-4-11-18-28-26-17-16-24(29-20-23-14-9-6-10-15-23)25(30-26)21-27-19-22-12-7-5-8-13-22/h5-10,12-17,24-26H,2-4,11,18-21H2,1H3/t24-,25+,26-/m0/s1
InChIKeyQXYVNHBQJDOXCV-NXCFDTQHSA-N
MW410.55 g/mol
LogP5.67
Rot. Bonds13

About (2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran

(2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran (PubChem CID 53255077) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
PubChem CID53255077
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name(2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
SMILESCCCCCCO[C@@H]1C=C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C26H34O4/c1-2-3-4-11-18-28-26-17-16-24(29-20-23-14-9-6-10-15-23)25(30-26)21-27-19-22-12-7-5-8-13-22/h5-10,12-17,24-26H,2-4,11,18-21H2,1H3/t24-,25+,26-/m0/s1
InChIKeyQXYVNHBQJDOXCV-NXCFDTQHSA-N
XLogP5.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,6S)-6-[(3-chlorophenyl)methoxy]-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 53253826
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(3R,4S,5S)-2-[[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxymethyl]-3,4-dimethoxy-5-octoxyoxolane
CID 25085916
(2S,3S)-2-[(Z)-non-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 23729971
(2R,3S,6R)-6-ethenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 10544847
(2S,3S)-3-hexadecoxy-2-(phenylmethoxymethyl)oxane
CID 22841014
(2R,3R,6S)-6-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran
CID 53255080
(2S,3R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3-dihydrofuran
CID 10780268
(2S,3S,4R,5R)-5-(hexadecoxymethyl)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 101388975
(2R,3S)-2-[(E)-hex-1-enyl]-3-(phenylmethoxymethyl)oxirane
CID 10422041
(S)-[(2S,3R,6S)-6-ethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-yl]-phenylmethanol
CID 11681901
(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
CID 121434721

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran?
The IUPAC name of (2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran (CID 53255077) is (2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran?
The canonical SMILES for (2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran is CCCCCCO[C@@H]1C=C[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran?
The InChIKey is QXYVNHBQJDOXCV-NXCFDTQHSA-N. The full InChI is InChI=1S/C26H34O4/c1-2-3-4-11-18-28-26-17-16-24(29-20-23-14-9-6-10-15-23)25(30-26)21-27-19-22-12-7-5-8-13-22/h5-10,12-17,24-26H,2-4,11,18-21H2,1H3/t24-,25+,26-/m0/s1.
What are the key properties of (2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran?
(2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran has a molecular weight of 410.55 g/mol, XLogP of 5.67, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-6-hexoxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran is sourced from PubChem (CID 53255077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).