3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole)

C109H165N5O9 — CID 167554458

About 3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole)

3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole) (PubChem CID 167554458) has the molecular formula C109H165N5O9 and a molecular weight of 1689.54 g/mol. Its IUPAC name is 3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole).

Molecular Properties

• Compound Name: 3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole)
• PubChem CID: 167554458
• Molecular Formula: C109H165N5O9
• Molecular Weight: 1689.54 g/mol
• Exact Mass: 1688.26
• IUPAC Name: 3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole)
• SMILES: C1=CC2CCCOC2C=C1.C=C1Oc2ccccc2N1C.C=C1Oc2ccccc2N1C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1OC1(CC1)CN2.CC(C)(C)c1cccc2c1OCO2.CN1C(=O)CCc2ccccc21.CN1CCOC2=C(C(C)(C)C)C=CCC21.c1ccc2c(c1)CCOC2
• InChI: InChI=1S/C14H19NO.C13H21NO.C11H14O2.C10H11NO.2C9H9NO.C9H12O.C9H10O.5C5H12/c1-13(2,3)10-5-4-6-11-12(10)16-14(7-8-14)9-15-11;1-13(2,3)10-6-5-7-11-12(10)15-9-8-14(11)4;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11-9-5-3-2-4-8(9)6-7-10(11)12;2*1-7-10(2)8-5-3-4-6-9(8)11-7;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;5*1-5(2,3)4/h4-6,15H,7-9H2,1-3H3;5-6,11H,7-9H2,1-4H3;4-6H,7H2,1-3H3;2-5H,6-7H2,1H3;2*3-6H,1H2,2H3;1-2,4,6,8-9H,3,5,7H2;1-4H,5-7H2;5*1-4H3
• InChIKey: CVEDSAZZVMRVNP-UHFFFAOYSA-N
• XLogP: 28.11
• TPSA: 115.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.54
LogP ≤ 5	28.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole)?

The IUPAC name of 3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole) (CID 167554458) is 3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole).

What is the SMILES notation for 3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole)?

The canonical SMILES for 3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole) is C1=CC2CCCOC2C=C1.C=C1Oc2ccccc2N1C.C=C1Oc2ccccc2N1C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1OC1(CC1)CN2.CC(C)(C)c1cccc2c1OCO2.CN1C(=O)CCc2ccccc21.CN1CCOC2=C(C(C)(C)C)C=CCC21.c1ccc2c(c1)CCOC2.

What is the InChIKey of 3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole)?

The InChIKey is CVEDSAZZVMRVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C13H21NO.C11H14O2.C10H11NO.2C9H9NO.C9H12O.C9H10O.5C5H12/c1-13(2,3)10-5-4-6-11-12(10)16-14(7-8-14)9-15-11;1-13(2,3)10-6-5-7-11-12(10)15-9-8-14(11)4;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11-9-5-3-2-4-8(9)6-7-10(11)12;2*1-7-10(2)8-5-3-4-6-9(8)11-7;1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;5*1-5(2,3)4/h4-6,15H,7-9H2,1-3H3;5-6,11H,7-9H2,1-4H3;4-6H,7H2,1-3H3;2-5H,6-7H2,1H3;2*3-6H,1H2,2H3;1-2,4,6,8-9H,3,5,7H2;1-4H,5-7H2;5*1-4H3.

What are the key properties of 3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole)?

3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole) has a molecular weight of 1689.54 g/mol, XLogP of 28.11, 0 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,4a,8a-tetrahydro-2H-chromene;4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3,4a,5-tetrahydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-1H-isochromene;pentakis(2,2-dimethylpropane);1-methyl-3,4-dihydroquinolin-2-one;bis(3-methyl-2-methylidene-1,3-benzoxazole) is sourced from PubChem (CID 167554458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).