(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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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).