(1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane

C13H22O2 — CID 131850975

IUPAC(1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane
SMILESCC=C[C@@H]1C[C@]2(OCC)[C@H]1COC2(C)C
InChIInChI=1S/C13H22O2/c1-5-7-10-8-13(14-6-2)11(10)9-15-12(13,3)4/h5,7,10-11H,6,8-9H2,1-4H3/t10-,11+,13+/m1/s1
InChIKeyIHDDNXSFVIXHKG-MDZLAQPJSA-N
MW210.32 g/mol
LogP2.78
Rot. Bonds3

About (1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane

(1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane (PubChem CID 131850975) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane
PubChem CID131850975
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane
SMILESCC=C[C@@H]1C[C@]2(OCC)[C@H]1COC2(C)C
InChIInChI=1S/C13H22O2/c1-5-7-10-8-13(14-6-2)11(10)9-15-12(13,3)4/h5,7,10-11H,6,8-9H2,1-4H3/t10-,11+,13+/m1/s1
InChIKeyIHDDNXSFVIXHKG-MDZLAQPJSA-N
XLogP2.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,5R)-1-ethoxy-2-ethyl-2-methyl-3-oxabicyclo[3.2.0]heptane
CID 10241501
(1R,2R,4S,6R,7S,9S,11R,12S)-1,2-diethoxypentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 42602354
trans-(1S,2R)-2-ethoxy-2-methylcyclopropan-1-amine
CID 102199308
trans-(1S,2S)-1,2-bis[(E)-prop-1-enyl]cyclopropane
CID 134897688
2,2-diethoxy-1,3-dioxan-5-amine
CID 59657937
(1S)-1-methyl-7-[(E)-prop-1-enyl]tricyclo[4.2.1.02,4]nonane
CID 163594846
ethyl 2-[(Z)-prop-1-enyl]cyclopentane-1-sulfonate
CID 89339659
ethyl 2-prop-1-enylcyclopropane-1-carboxylate
CID 556831
1,4,6-trimethyl-3-prop-1-enylcycloheptan-1-amine
CID 123728410
1-ethoxy-4-methyladamantane
CID 141189891
2-(2,3-dimethylpentyl)-1,1-dimethylcyclopropane
CID 91014133
2-ethyl-1-methyl-1-pent-3-en-2-ylcyclopropane
CID 123462514

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane?
The IUPAC name of (1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane (CID 131850975) is (1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane.
What is the SMILES notation for (1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane?
The canonical SMILES for (1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane is CC=C[C@@H]1C[C@]2(OCC)[C@H]1COC2(C)C.
What is the InChIKey of (1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane?
The InChIKey is IHDDNXSFVIXHKG-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-7-10-8-13(14-6-2)11(10)9-15-12(13,3)4/h5,7,10-11H,6,8-9H2,1-4H3/t10-,11+,13+/m1/s1.
What are the key properties of (1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane?
(1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane has a molecular weight of 210.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-1-ethoxy-2,2-dimethyl-6-prop-1-enyl-3-oxabicyclo[3.2.0]heptane is sourced from PubChem (CID 131850975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).