8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one

C15H13IO3 — CID 23656866

IUPAC8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one
SMILESO=c1oc2ccccc2c2c1OC1C(I)CCCC21
InChIInChI=1S/C15H13IO3/c16-10-6-3-5-9-12-8-4-1-2-7-11(8)18-15(17)14(12)19-13(9)10/h1-2,4,7,9-10,13H,3,5-6H2
InChIKeyCSCGBTCWHLDWRY-UHFFFAOYSA-N
MW368.17 g/mol
LogP3.63
Rot. Bonds

About 8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one

8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one (PubChem CID 23656866) has the molecular formula C15H13IO3 and a molecular weight of 368.17 g/mol. Its IUPAC name is 8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one.

Molecular Properties

Compound Name8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one
PubChem CID23656866
Molecular FormulaC15H13IO3
Molecular Weight368.17 g/mol
Exact Mass367.99
IUPAC Name8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one
SMILESO=c1oc2ccccc2c2c1OC1C(I)CCCC21
InChIInChI=1S/C15H13IO3/c16-10-6-3-5-9-12-8-4-1-2-7-11(8)18-15(17)14(12)19-13(9)10/h1-2,4,7,9-10,13H,3,5-6H2
InChIKeyCSCGBTCWHLDWRY-UHFFFAOYSA-N
XLogP3.63
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one with MolForge

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Related Compounds

[(12S,16R)-9-oxo-8,11-dioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6-tetraen-13-yl]mercury
CID 10323153
10-iodo-2-methyl-6b,7,8,9,10,10a-hexahydro-[1]benzofuro[3,2-c]chromen-6-one
CID 23656865
(11S,15S)-2,16-dioxatetracyclo[8.6.0.03,8.011,15]hexadeca-1(10),3,5,7-tetraen-9-one
CID 101041214
2-(iodomethyl)-1-methyl-1,2-dihydrofuro[2,3-c]chromen-4-one
CID 101399806
CID 101070743
CID 101070743
4-cyclohexyl-3-methylchromen-2-one
CID 11195874
(1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one
CID 15417282
1-methyl-1,2,3,4-tetrahydrochromeno[3,4-b]pyridin-5-one
CID 12051006
(3aR,7aS)-2-dibenzofuran-3-yl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 27904582
4-hydroxy-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
CID 54750304
(7R,11aR)-7-phenyl-7a,9,10,11a-tetrahydro-7H-chromeno[3,2-c]chromene-6,8,11-trione
CID 101123904
4-hydroxy-3-(4-hydroxy-2-oxochromen-3-yl)sulfanylchromen-2-one
CID 54703982

Frequently Asked Questions

What is the IUPAC name of 8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one?
The IUPAC name of 8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one (CID 23656866) is 8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one.
What is the SMILES notation for 8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one?
The canonical SMILES for 8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one is O=c1oc2ccccc2c2c1OC1C(I)CCCC21.
What is the InChIKey of 8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one?
The InChIKey is CSCGBTCWHLDWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO3/c16-10-6-3-5-9-12-8-4-1-2-7-11(8)18-15(17)14(12)19-13(9)10/h1-2,4,7,9-10,13H,3,5-6H2.
What are the key properties of 8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one?
8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one has a molecular weight of 368.17 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-7a,8,9,10,11,11a-hexahydro-[1]benzofuro[2,3-c]chromen-6-one is sourced from PubChem (CID 23656866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).