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

C10H16O2 — CID 101407777

IUPAC(4aS,9aR)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine
SMILESC[C@]12CCCO[C@@H]1CCC=CO2
InChIInChI=1S/C10H16O2/c1-10-6-4-7-11-9(10)5-2-3-8-12-10/h3,8-9H,2,4-7H2,1H3/t9-,10+/m1/s1
InChIKeyNFWBTEAVNMMDIW-ZJUUUORDSA-N
MW168.24 g/mol
LogP2.25
Rot. Bonds

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

(4aS,9aR)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine (PubChem CID 101407777) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (4aS,9aR)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine.

Molecular Properties

Compound Name(4aS,9aR)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine
PubChem CID101407777
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(4aS,9aR)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine
SMILESC[C@]12CCCO[C@@H]1CCC=CO2
InChIInChI=1S/C10H16O2/c1-10-6-4-7-11-9(10)5-2-3-8-12-10/h3,8-9H,2,4-7H2,1H3/t9-,10+/m1/s1
InChIKeyNFWBTEAVNMMDIW-ZJUUUORDSA-N
XLogP2.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-(2-methyloxolan-2-yl)-3,4-dihydro-2H-pyran
CID 57051391
3-(3-Cyclohexylprop-1-enoxy)oxane
CID 70400555
2,3,5,6-Tetraethyl-2-hex-5-enyl-1,4-dioxane
CID 150521704
2,3-Bis(hept-6-enyl)-2,3,5,6-tetramethyl-1,4-dioxane
CID 150549675
2,3,5,6-Tetramethyl-2,3-bis(oct-7-enyl)-1,4-dioxane
CID 150790956
2,3,5,6-Tetraethyl-2,3-bis(hept-6-enyl)-1,4-dioxane
CID 151337137
2,3-Bis(hex-5-enyl)-2,3,5,6-tetramethyl-1,4-dioxane
CID 151421336
2,3,5,6-Tetraethyl-2,3-bis(oct-7-enyl)-1,4-dioxane
CID 151609727
2,3-Bis(dec-9-enyl)-2,3,5,6-tetramethyl-1,4-dioxane
CID 151764227
3-Hex-1-enoxy-2,2-dimethyloxane
CID 154260075
2-(2-Methylhept-6-enyl)-1,4-dioxane
CID 174601144
(9aS)-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepine
CID 100970697

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine?
The IUPAC name of (4aS,9aR)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine (CID 101407777) is (4aS,9aR)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine.
What is the SMILES notation for (4aS,9aR)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine?
The canonical SMILES for (4aS,9aR)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine is C[C@]12CCCO[C@@H]1CCC=CO2.
What is the InChIKey of (4aS,9aR)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine?
The InChIKey is NFWBTEAVNMMDIW-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H16O2/c1-10-6-4-7-11-9(10)5-2-3-8-12-10/h3,8-9H,2,4-7H2,1H3/t9-,10+/m1/s1.
What are the key properties of (4aS,9aR)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine?
(4aS,9aR)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine has a molecular weight of 168.24 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-4a-methyl-2,3,4,8,9,9a-hexahydropyrano[3,2-b]oxepine is sourced from PubChem (CID 101407777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).