(1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one

C11H10O4 — CID 102526054

IUPAC(1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one
SMILESCc1cc2c(c(=O)o1)[C@H]1COC=C[C@H]1O2
InChIInChI=1S/C11H10O4/c1-6-4-9-10(11(12)14-6)7-5-13-3-2-8(7)15-9/h2-4,7-8H,5H2,1H3/t7-,8+/m0/s1
InChIKeyZCFKXCVUKFIZPL-JGVFFNPUSA-N
MW206.20 g/mol
LogP1.34
Rot. Bonds

About (1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one

(1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one (PubChem CID 102526054) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is (1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one.

Molecular Properties

Compound Name(1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one
PubChem CID102526054
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name(1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one
SMILESCc1cc2c(c(=O)o1)[C@H]1COC=C[C@H]1O2
InChIInChI=1S/C11H10O4/c1-6-4-9-10(11(12)14-6)7-5-13-3-2-8(7)15-9/h2-4,7-8H,5H2,1H3/t7-,8+/m0/s1
InChIKeyZCFKXCVUKFIZPL-JGVFFNPUSA-N
XLogP1.34
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone
CID 131751246
3-Isovalidene-3alpha,4-dihydrophthalide
CID 68469266
Butylidene dihydro-phthalide
CID 91182135
3-(2-Methylpropylidene)-3a,4-dihydro-2-benzofuran-1(3H)-one
CID 71374939
Methyl 2-ethenyl-5-(2-methoxy-2-oxoethyl)-2,3-dihydrofuran-4-carboxylate
CID 14956101
3-Furancarboxylic acid, 5-ethenyl-4,5-dihydro-2-methyl-, methyl ester
CID 11829832
Ethyl 5-ethenyl-2-methyl-4,5-dihydrofuran-3-carboxylate
CID 12573427
3-(3-Methylbutylidene)-3a,4-dihydro-2-benzofuran-1(3H)-one
CID 67481206
Butylidene dihydrophthalide
CID 91752777
methyl (3aR,7aR)-2-(2-methoxy-2-oxoethyl)-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 10060747
Methyl 2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459708
methyl (3aS,7aS)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 13459709

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one?
The IUPAC name of (1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one (CID 102526054) is (1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one.
What is the SMILES notation for (1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one?
The canonical SMILES for (1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one is Cc1cc2c(c(=O)o1)[C@H]1COC=C[C@H]1O2.
What is the InChIKey of (1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one?
The InChIKey is ZCFKXCVUKFIZPL-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H10O4/c1-6-4-9-10(11(12)14-6)7-5-13-3-2-8(7)15-9/h2-4,7-8H,5H2,1H3/t7-,8+/m0/s1.
What are the key properties of (1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one?
(1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one has a molecular weight of 206.20 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-5-methyl-4,8,12-trioxatricyclo[7.4.0.02,7]trideca-2(7),5,10-trien-3-one is sourced from PubChem (CID 102526054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).