2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol

C12H18O5 — CID 176657865

IUPAC2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESC=CCOC1C2COC(O2)C(OCC=C)C1O
InChIInChI=1S/C12H18O5/c1-3-5-14-10-8-7-16-12(17-8)11(9(10)13)15-6-4-2/h3-4,8-13H,1-2,5-7H2
InChIKeyDEGSXTZBVBGDPQ-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.24
Rot. Bonds6

About 2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol

2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 176657865) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID176657865
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESC=CCOC1C2COC(O2)C(OCC=C)C1O
InChIInChI=1S/C12H18O5/c1-3-5-14-10-8-7-16-12(17-8)11(9(10)13)15-6-4-2/h3-4,8-13H,1-2,5-7H2
InChIKeyDEGSXTZBVBGDPQ-UHFFFAOYSA-N
XLogP0.24
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S,5S)-3,6-bis(prop-2-enoxy)cyclohexane-1,2,4,5-tetrol
CID 10869017
(1S,3S,4R,5R)-3-prop-2-enoxy-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 40522782
3,4,5,6-tetrakis(prop-2-enoxy)cyclohexane-1,2-diol
CID 15666729
(1S,2S,3S,4S,5R,6R)-5,6-bis(prop-2-enoxy)cyclohexane-1,2,3,4-tetrol
CID 23248808
(2S,3R,4S,5R)-3-prop-2-enoxyoxane-2,4,5-triol
CID 67633696
[(1S,2R,3R,4S,5S)-4-acetyloxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 51346406
(3R,4S,5R)-2-prop-2-enoxyoxane-3,4,5-triol
CID 54319451
(3aS,7R,7aR)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 102038161
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,6S,7R,8R)-4-phenyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy]-4-prop-2-enoxyoxane-3,5-diol
CID 10072553
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(2-methylprop-2-enoyloxy)-6,8-dioxabicyclo[3.2.1]octan-2-yl] 2-methylprop-2-enoate
CID 10236484
4-prop-2-enoxy-2-prop-2-ynoxy-6,8-dioxabicyclo[3.2.1]octane
CID 176657858
2-methoxy-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74021074

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 176657865) is 2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol is C=CCOC1C2COC(O2)C(OCC=C)C1O.
What is the InChIKey of 2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is DEGSXTZBVBGDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-5-14-10-8-7-16-12(17-8)11(9(10)13)15-6-4-2/h3-4,8-13H,1-2,5-7H2.
What are the key properties of 2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol?
2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 242.27 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 176657865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).