(6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane

C12H20O3 — CID 89244231

IUPAC(6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESC=COCCOCC1CCC2(C)O[C@H]2C1
InChIInChI=1S/C12H20O3/c1-3-13-6-7-14-9-10-4-5-12(2)11(8-10)15-12/h3,10-11H,1,4-9H2,2H3/t10?,11-,12?/m0/s1
InChIKeyUJPNWQCRVZYJCB-CXQJBGSLSA-N
MW212.29 g/mol
LogP2.12
Rot. Bonds6

About (6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane

(6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 89244231) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane
PubChem CID89244231
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane
SMILESC=COCCOCC1CCC2(C)O[C@H]2C1
InChIInChI=1S/C12H20O3/c1-3-13-6-7-14-9-10-4-5-12(2)11(8-10)15-12/h3,10-11H,1,4-9H2,2H3/t10?,11-,12?/m0/s1
InChIKeyUJPNWQCRVZYJCB-CXQJBGSLSA-N
XLogP2.12
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(2-ethenoxyethoxymethyl)cyclohexane
CID 71370153
3-O-[[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 1-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] propanedioate
CID 89141397
methane;1-methyl-4-[(4-methylcyclohex-3-en-1-yl)methoxymethyl]cyclohexene;1-methyl-4-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 158402978
4-(2-ethenoxyethoxymethyl)-2,2-dimethyl-1,3-dioxolane
CID 102197392
bis[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] hexanedioate
CID 58908108
(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-(ethoxymethyl)prop-2-enoate
CID 58980578
(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 5-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-3-oxopentanoate
CID 143221226
2-[2-[2-[2-(2-ethenoxyethoxy)ethoxy]ethoxy]ethoxymethyl]oxirane
CID 15527223
4-(1-methoxypropan-2-yl)-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59735556
1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethenyl 4,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59720790
6-methyl-N-[1-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxamide
CID 89059492
4-[[4-(3,3-dimethyloxetan-2-yl)phenoxy]methyl]-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 58165323

Frequently Asked Questions

What is the IUPAC name of (6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane (CID 89244231) is (6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane is C=COCCOCC1CCC2(C)O[C@H]2C1.
What is the InChIKey of (6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is UJPNWQCRVZYJCB-CXQJBGSLSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-13-6-7-14-9-10-4-5-12(2)11(8-10)15-12/h3,10-11H,1,4-9H2,2H3/t10?,11-,12?/m0/s1.
What are the key properties of (6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane?
(6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 212.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-(2-ethenoxyethoxymethyl)-1-methyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 89244231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).