(3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole

C8H13NO — CID 12035659

IUPAC(3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
SMILESCC1=N[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C8H13NO/c1-6-9-7-4-2-3-5-8(7)10-6/h7-8H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyDAHOOHZYUHETID-HTQZYQBOSA-N
MW139.20 g/mol
LogP1.75
Rot. Bonds

About (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole

(3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole (PubChem CID 12035659) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole.

Molecular Properties

Compound Name(3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
PubChem CID12035659
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
SMILESCC1=N[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C8H13NO/c1-6-9-7-4-2-3-5-8(7)10-6/h7-8H,2-5H2,1H3/t7-,8-/m1/s1
InChIKeyDAHOOHZYUHETID-HTQZYQBOSA-N
XLogP1.75
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 143326337
3-methyl-2-oxa-4-azabicyclo[3.1.0]hex-3-ene
CID 59761113
(3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
CID 15939239
2-chloro-3a,4,5,6,7,8,9,10,11,11a-decahydrocyclodeca[d][1,3]oxazole
CID 90328872
2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole
CID 10584792
2-methyl-7-(2,2,5,5-tetramethylcyclodecyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole
CID 90812808
(7aS)-2-methyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole
CID 146399927
5-cyclopentyl-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115059906
(3aS,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole
CID 12652744
4,6-ditert-butyl-2,8-dioxatricyclo[7.4.0.03,7]trideca-3,6-diene
CID 118477847
(3S,3aR,7aS)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 92860709
ethane;7-oxabicyclo[4.1.0]heptane
CID 91307792

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The IUPAC name of (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole (CID 12035659) is (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole.
What is the SMILES notation for (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The canonical SMILES for (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole is CC1=N[C@@H]2CCCC[C@H]2O1.
What is the InChIKey of (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
The InChIKey is DAHOOHZYUHETID-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H13NO/c1-6-9-7-4-2-3-5-8(7)10-6/h7-8H,2-5H2,1H3/t7-,8-/m1/s1.
What are the key properties of (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole?
(3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole has a molecular weight of 139.20 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole is sourced from PubChem (CID 12035659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).