(4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine

C12H20O3 — CID 101407776

IUPAC(4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine
SMILESCOCC1=CCC[C@H]2OCCC[C@]2(C)O1
InChIInChI=1S/C12H20O3/c1-12-7-4-8-14-11(12)6-3-5-10(15-12)9-13-2/h5,11H,3-4,6-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyMBRLUNTUKZGOHY-NEPJUHHUSA-N
MW212.29 g/mol
LogP2.26
Rot. Bonds2

About (4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine

(4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine (PubChem CID 101407776) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine.

Molecular Properties

Compound Name(4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine
PubChem CID101407776
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine
SMILESCOCC1=CCC[C@H]2OCCC[C@]2(C)O1
InChIInChI=1S/C12H20O3/c1-12-7-4-8-14-11(12)6-3-5-10(15-12)9-13-2/h5,11H,3-4,6-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyMBRLUNTUKZGOHY-NEPJUHHUSA-N
XLogP2.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine with MolForge

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Related Compounds

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6-Methoxy-1-oxaspiro[4.5]dec-6-ene
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2-Cyclohexyl-3-methoxy-2,5-dihydrofuran
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(6S)-5-(ethoxymethyl)-1,6-dimethoxy-3-methylcyclohexene
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(4S)-2-(2,3-dihydrofuran-5-yl)-4-methyloxane
CID 163520264
(1E)-13-tert-butyl-12,15-dioxabicyclo[9.4.0]pentadec-1-ene
CID 169843765
6-(1-prop-2-enoxycyclohexyl)-3,4-dihydro-2H-pyran
CID 10537016
(2S,3aR)-2-ethenyl-3a-methoxy-3,4,5,6-tetrahydro-2H-1-benzofuran
CID 11819646
Cyclohexene, 3-butyl-6-ethoxy-3-methoxy-
CID 45094282

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine?
The IUPAC name of (4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine (CID 101407776) is (4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine.
What is the SMILES notation for (4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine?
The canonical SMILES for (4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine is COCC1=CCC[C@H]2OCCC[C@]2(C)O1.
What is the InChIKey of (4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine?
The InChIKey is MBRLUNTUKZGOHY-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H20O3/c1-12-7-4-8-14-11(12)6-3-5-10(15-12)9-13-2/h5,11H,3-4,6-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine?
(4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine has a molecular weight of 212.29 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-6-(methoxymethyl)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine is sourced from PubChem (CID 101407776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).