(1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane

C11H18O5 — CID 171036309

IUPAC(1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane
SMILESC=CCOCC1OC(C(OC)OC)[C@H]2OC12
InChIInChI=1S/C11H18O5/c1-4-5-14-6-7-8-9(16-8)10(15-7)11(12-2)13-3/h4,7-11H,1,5-6H2,2-3H3/t7?,8?,9-,10?/m0/s1
InChIKeyRUYUXFFPHDRGIH-HTEYAMCKSA-N
MW230.26 g/mol
LogP0.34
Rot. Bonds7

About (1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane

(1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane (PubChem CID 171036309) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane
PubChem CID171036309
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane
SMILESC=CCOCC1OC(C(OC)OC)[C@H]2OC12
InChIInChI=1S/C11H18O5/c1-4-5-14-6-7-8-9(16-8)10(15-7)11(12-2)13-3/h4,7-11H,1,5-6H2,2-3H3/t7?,8?,9-,10?/m0/s1
InChIKeyRUYUXFFPHDRGIH-HTEYAMCKSA-N
XLogP0.34
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5R,6R)-5-fluoro-2-methoxy-3,4-bis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane
CID 146018800
(2S,3R,4S,5R,6R)-2-methoxy-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane
CID 10871930
(2S,3R,4S,5R,6R)-2,3,4,5-tetrakis(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane
CID 10883420
O-allylated 1,6-anhydro-beta-D-glucopyranose
CID 11448922
2,3,4,5-Tetrakis-(allyloxy)-6-allyloxymethyl-tetrahydro-pyran
CID 18359776
(2R,3R,4S,5R,6R)-2,3,4,5-tetrakis(allyloxy)-6-((allyloxy)methyl)tetrahydro-2H-pyran
CID 18392544
(2S,3R,4S,5S,6R)-2-ethoxy-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane
CID 69026792
Octa-o-allylsucrose
CID 11115017
(1R,2S,6S,7S,9R)-4,4,12,12-tetramethyl-7-prop-2-enoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 11426557
(2S,3R,4S,5S,6R)-2-methoxy-3,4,5-tris(prop-2-enoxy)-6-(prop-2-enoxymethyl)oxane
CID 14729598
(1R,3S,7S,8S,9R)-5,5,11,11-tetramethyl-8-prop-2-enoxy-2,4,6,10,12-pentaoxatricyclo[7.4.0.03,7]tridecane
CID 101803681
O-allylated 1,6-anhydro-beta-D-mannopyranose
CID 102018984

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane?
The IUPAC name of (1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane (CID 171036309) is (1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane is C=CCOCC1OC(C(OC)OC)[C@H]2OC12.
What is the InChIKey of (1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane?
The InChIKey is RUYUXFFPHDRGIH-HTEYAMCKSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-5-14-6-7-8-9(16-8)10(15-7)11(12-2)13-3/h4,7-11H,1,5-6H2,2-3H3/t7?,8?,9-,10?/m0/s1.
What are the key properties of (1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane?
(1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane has a molecular weight of 230.26 g/mol, XLogP of 0.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(dimethoxymethyl)-4-(prop-2-enoxymethyl)-3,6-dioxabicyclo[3.1.0]hexane is sourced from PubChem (CID 171036309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).