4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole

C16H25NO2 — CID 142407579

IUPAC4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
SMILESCC(C)C1CCC2(C)Cc3cnoc3C(C)(C)C2O1
InChIInChI=1S/C16H25NO2/c1-10(2)12-6-7-16(5)8-11-9-17-19-13(11)15(3,4)14(16)18-12/h9-10,12,14H,6-8H2,1-5H3
InChIKeyUQBHFHZFQLLTND-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.72
Rot. Bonds1

About 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole

4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole (PubChem CID 142407579) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole.

Molecular Properties

Compound Name4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
PubChem CID142407579
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
SMILESCC(C)C1CCC2(C)Cc3cnoc3C(C)(C)C2O1
InChIInChI=1S/C16H25NO2/c1-10(2)12-6-7-16(5)8-11-9-17-19-13(11)15(3,4)14(16)18-12/h9-10,12,14H,6-8H2,1-5H3
InChIKeyUQBHFHZFQLLTND-UHFFFAOYSA-N
XLogP3.72
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,7S,8aR)-4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
CID 152958258
(4aS,7R,8aR)-7-benzyl-4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
CID 147673696
4a,9,9-trimethyl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole
CID 142407555
(4aS,6S,8aR)-6-ethyl-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole
CID 158141664
(4aR,6S,8aR)-4a,9,9-trimethyl-6-morpholin-4-yl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole
CID 155139571
(4aR,6S,8aR)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-4a,9,9-trimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1,2]benzoxazole
CID 155139374
(1R,2R,10R,13R,14R,17S,20S,21R,22R)-2,9,9,13,14-pentamethyl-20-propan-2-yl-7-oxa-6-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
CID 57385517
(2'R,8'aR)-4'a,8',8'-trimethyl-2'-propan-2-ylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8a-hexahydrochromene]
CID 142407594
(2R,4aS,8aR)-6-isocyano-4a,8,8-trimethyl-2-propan-2-yl-2,3,4,8a-tetrahydrochromen-7-one
CID 153302234
(5aR)-6,6,10a-trimethyl-4,5,5a,10-tetrahydro-1H-indazolo[7,6-f][1,2]benzoxazole
CID 163693771
(6aR,11aS)-7,7,11a-trimethyl-4-propan-2-yl-5,6,6a,11-tetrahydronaphtho[1,2-f][1,2]benzoxazol-3-ol
CID 71458440
(2S,4aS,8aR)-7-hydroxy-4a,8,8-trimethyl-2-propan-2-yl-3,4,5,6,7,8a-hexahydro-2H-chromene-6-carbaldehyde
CID 166892312

Frequently Asked Questions

What is the IUPAC name of 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
The IUPAC name of 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole (CID 142407579) is 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole.
What is the SMILES notation for 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
The canonical SMILES for 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole is CC(C)C1CCC2(C)Cc3cnoc3C(C)(C)C2O1.
What is the InChIKey of 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
The InChIKey is UQBHFHZFQLLTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-10(2)12-6-7-16(5)8-11-9-17-19-13(11)15(3,4)14(16)18-12/h9-10,12,14H,6-8H2,1-5H3.
What are the key properties of 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole?
4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole has a molecular weight of 263.38 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,9,9-trimethyl-7-propan-2-yl-5,6,7,8a-tetrahydro-4H-pyrano[3,2-f][1,2]benzoxazole is sourced from PubChem (CID 142407579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).