1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one

C33H28Cl2O7 — CID 167682357

IUPAC1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one
SMILESO=C1C2COc3ccccc3C2C1(Cl)Cl.O=C1CC2c3ccccc3OCC12.O=C1CC2c3ccccc3OCC2O1
InChIInChI=1S/C11H8Cl2O2.C11H10O3.C11H10O2/c12-11(13)9-6-3-1-2-4-8(6)15-5-7(9)10(11)14;12-11-5-8-7-3-1-2-4-9(7)13-6-10(8)14-11;12-10-5-8-7-3-1-2-4-11(7)13-6-9(8)10/h1-4,7,9H,5H2;1-4,8,10H,5-6H2;1-4,8-9H,5-6H2
InChIKeyVSLWCUOYYLBOEA-UHFFFAOYSA-N
MW607.49 g/mol
LogP5.77
Rot. Bonds

About 1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one

1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one (PubChem CID 167682357) has the molecular formula C33H28Cl2O7 and a molecular weight of 607.49 g/mol. Its IUPAC name is 1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one.

Molecular Properties

Compound Name1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one
PubChem CID167682357
Molecular FormulaC33H28Cl2O7
Molecular Weight607.49 g/mol
Exact Mass606.12
IUPAC Name1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one
SMILESO=C1C2COc3ccccc3C2C1(Cl)Cl.O=C1CC2c3ccccc3OCC12.O=C1CC2c3ccccc3OCC2O1
InChIInChI=1S/C11H8Cl2O2.C11H10O3.C11H10O2/c12-11(13)9-6-3-1-2-4-8(6)15-5-7(9)10(11)14;12-11-5-8-7-3-1-2-4-9(7)13-6-10(8)14-11;12-10-5-8-7-3-1-2-4-11(7)13-6-9(8)10/h1-4,7,9H,5H2;1-4,8,10H,5-6H2;1-4,8-9H,5-6H2
InChIKeyVSLWCUOYYLBOEA-UHFFFAOYSA-N
XLogP5.77
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one with MolForge

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Related Compounds

1,3a,4,8b-tetrahydroindeno[2,1-b]furan-2-one;1,1-dichloro-4,8b-dihydro-3aH-indeno[2,1-b]furan-2-one
CID 158589230
1,1-diethyl-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one
CID 81421321
2,2-dichloro-7,7a-dihydro-2aH-cyclobuta[a]inden-1-one
CID 2776683
(3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one
CID 169308199
1-hydroxy-2,7b-dihydro-1aH-cyclopropa[c]chromene-1-carboxylic acid
CID 141055750
2,3-dihydro-1-benzofuran-3-ol
CID 585896
(3R)-3-[(2S)-oxiran-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 12736709
3-hydroxy-3,4-dihydro-2H-chromene-4-carbaldehyde
CID 174658679
3-oxo-4H-chromene-4-carbonyl chloride
CID 22956846
3-iodo-2,3-dihydro-1-benzofuran
CID 154708354
(3R)-2,3-dihydro-1-benzofuran-3-amine
CID 40787193
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine
CID 114757554

Frequently Asked Questions

What is the IUPAC name of 1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one?
The IUPAC name of 1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one (CID 167682357) is 1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one.
What is the SMILES notation for 1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one?
The canonical SMILES for 1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one is O=C1C2COc3ccccc3C2C1(Cl)Cl.O=C1CC2c3ccccc3OCC12.O=C1CC2c3ccccc3OCC2O1.
What is the InChIKey of 1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one?
The InChIKey is VSLWCUOYYLBOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2O2.C11H10O3.C11H10O2/c12-11(13)9-6-3-1-2-4-8(6)15-5-7(9)10(11)14;12-11-5-8-7-3-1-2-4-9(7)13-6-10(8)14-11;12-10-5-8-7-3-1-2-4-11(7)13-6-9(8)10/h1-4,7,9H,5H2;1-4,8,10H,5-6H2;1-4,8-9H,5-6H2.
What are the key properties of 1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one?
1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one has a molecular weight of 607.49 g/mol, XLogP of 5.77, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2a,3,8b-tetrahydrocyclobuta[c]chromen-2-one;1,3a,4,9b-tetrahydrofuro[2,3-c]chromen-2-one;1,1-dichloro-3,8b-dihydro-2aH-cyclobuta[c]chromen-2-one is sourced from PubChem (CID 167682357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).