(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione

C18H12O4 — CID 6541116

IUPAC(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
SMILESO=C1Oc2ccccc2[C@H]2[C@H]1[C@@H]1C(=O)Oc3ccccc3[C@@H]12
InChIInChI=1S/C18H12O4/c19-17-15-13(9-5-1-3-7-11(9)21-17)14-10-6-2-4-8-12(10)22-18(20)16(14)15/h1-8,13-16H/t13-,14-,15-,16+/m1/s1
InChIKeyLLDOJHIQWQQUIQ-FPCVCCKLSA-N
MW292.29 g/mol
LogP2.64
Rot. Bonds

About (1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione

(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione (PubChem CID 6541116) has the molecular formula C18H12O4 and a molecular weight of 292.29 g/mol. Its IUPAC name is (1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione.

Molecular Properties

Compound Name(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
PubChem CID6541116
Molecular FormulaC18H12O4
Molecular Weight292.29 g/mol
Exact Mass292.07
IUPAC Name(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
SMILESO=C1Oc2ccccc2[C@H]2[C@H]1[C@@H]1C(=O)Oc3ccccc3[C@@H]12
InChIInChI=1S/C18H12O4/c19-17-15-13(9-5-1-3-7-11(9)21-17)14-10-6-2-4-8-12(10)22-18(20)16(14)15/h1-8,13-16H/t13-,14-,15-,16+/m1/s1
InChIKeyLLDOJHIQWQQUIQ-FPCVCCKLSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione with MolForge

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Related Compounds

(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
3,4-diamino-3,4-dihydrochromen-2-one
CID 86031829
(6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione
CID 11896490
3,4-ditert-butyl-3,4-dihydrochromen-2-one
CID 131978924
ethane;3-ethyl-3H-1-benzofuran-2-one
CID 91217558
2-oxo-3H-1-benzofuran-3-sulfonic acid
CID 139748470
ethane;3-phenyl-3H-1-benzofuran-2-one
CID 91570069
8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one
CID 59286544
3-methyl-3H-1-benzofuran-2-one;oxalonitrile
CID 174570179
N-butyl-2-(2-hydroxyphenyl)-3-oxo-1,2,2a,8b-tetrahydrocyclobuta[c]chromene-1-carboxamide
CID 15447488
(3R)-3-(4-methylphenyl)-3H-1-benzofuran-2-one
CID 99644827
2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile
CID 141167132

Frequently Asked Questions

What is the IUPAC name of (1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione?
The IUPAC name of (1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione (CID 6541116) is (1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione.
What is the SMILES notation for (1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione?
The canonical SMILES for (1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione is O=C1Oc2ccccc2[C@H]2[C@H]1[C@@H]1C(=O)Oc3ccccc3[C@@H]12.
What is the InChIKey of (1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione?
The InChIKey is LLDOJHIQWQQUIQ-FPCVCCKLSA-N. The full InChI is InChI=1S/C18H12O4/c19-17-15-13(9-5-1-3-7-11(9)21-17)14-10-6-2-4-8-12(10)22-18(20)16(14)15/h1-8,13-16H/t13-,14-,15-,16+/m1/s1.
What are the key properties of (1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione?
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione has a molecular weight of 292.29 g/mol, XLogP of 2.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione is sourced from PubChem (CID 6541116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).