(E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol

C16H28O5 — CID 10913620

IUPAC(E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol
SMILESC[C@@H](O)[C@H](/C=C/COC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C16H28O5/c1-13(17)14(21-16-9-3-5-11-20-16)7-6-12-19-15-8-2-4-10-18-15/h6-7,13-17H,2-5,8-12H2,1H3/b7-6+/t13-,14+,15?,16?/m1/s1
InChIKeyNBZWEQFTVDBEGD-SBMKEWFHSA-N
MW300.39 g/mol
LogP2.38
Rot. Bonds7

About (E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol

(E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol (PubChem CID 10913620) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is (E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol.

Molecular Properties

Compound Name(E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol
PubChem CID10913620
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name(E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol
SMILESC[C@@H](O)[C@H](/C=C/COC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C16H28O5/c1-13(17)14(21-16-9-3-5-11-20-16)7-6-12-19-15-8-2-4-10-18-15/h6-7,13-17H,2-5,8-12H2,1H3/b7-6+/t13-,14+,15?,16?/m1/s1
InChIKeyNBZWEQFTVDBEGD-SBMKEWFHSA-N
XLogP2.38
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol with MolForge

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Launch Full Analysis

Related Compounds

2-[(E)-4-(oxan-2-yloxy)but-2-enoxy]oxane
CID 14103518
2-[(2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoxy]oxane
CID 14026777
4-(oxan-2-yloxy)-1-phenylbut-2-en-1-ol
CID 85204875
(Z)-4-(oxan-2-yloxy)-1-phenylbut-2-en-1-ol
CID 10610568
2-[(E)-hept-2-enoxy]oxane
CID 12861157
2-[(Z,2S)-hex-3-en-2-yl]oxyoxane
CID 58329904
(E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one
CID 102126737
2-but-2-enoxyoxolane
CID 86088707
(E)-7-(oxan-2-yloxy)hept-5-en-2-one
CID 10632332
2-[(E)-5-iodopent-2-enoxy]oxane
CID 12871483
(2S)-2-(oxan-2-yloxy)pentan-3-ol
CID 89265028
(2R)-2-[(E)-5-bromopent-2-enoxy]oxane
CID 125476035

Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol?
The IUPAC name of (E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol (CID 10913620) is (E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol.
What is the SMILES notation for (E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol?
The canonical SMILES for (E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol is C[C@@H](O)[C@H](/C=C/COC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol?
The InChIKey is NBZWEQFTVDBEGD-SBMKEWFHSA-N. The full InChI is InChI=1S/C16H28O5/c1-13(17)14(21-16-9-3-5-11-20-16)7-6-12-19-15-8-2-4-10-18-15/h6-7,13-17H,2-5,8-12H2,1H3/b7-6+/t13-,14+,15?,16?/m1/s1.
What are the key properties of (E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol?
(E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol has a molecular weight of 300.39 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol is sourced from PubChem (CID 10913620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).