(3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one

C11H12O4 — CID 139093734

IUPAC(3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
SMILESCc1cc2c(c(=O)o1)C[C@H]1CCO[C@H]1O2
InChIInChI=1S/C11H12O4/c1-6-4-9-8(10(12)14-6)5-7-2-3-13-11(7)15-9/h4,7,11H,2-3,5H2,1H3/t7-,11+/m1/s1
InChIKeyFWBPOUNOQSQOTM-HQJQHLMTSA-N
MW208.21 g/mol
LogP1.25
Rot. Bonds

About (3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one

(3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one (PubChem CID 139093734) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one.

Molecular Properties

Compound Name(3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
PubChem CID139093734
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
SMILESCc1cc2c(c(=O)o1)C[C@H]1CCO[C@H]1O2
InChIInChI=1S/C11H12O4/c1-6-4-9-8(10(12)14-6)5-7-2-3-13-11(7)15-9/h4,7,11H,2-3,5H2,1H3/t7-,11+/m1/s1
InChIKeyFWBPOUNOQSQOTM-HQJQHLMTSA-N
XLogP1.25
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one with MolForge

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Related Compounds

Penicipyrone
CID 44474405
(2R,6S,7R)-7-methoxy-2,11-dimethyl-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),3,10-triene-5,13-dione
CID 177654626
(2R,6S,7R)-7-ethoxy-2,11-dimethyl-8,12-dioxatricyclo[7.4.0.02,6]trideca-1(9),3,10-triene-5,13-dione
CID 177656431
methyl (1S,4aS,7aS)-1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 59131279
(3R,6R,7R)-3,12-dimethyl-6-[(E)-prop-1-enyl]-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
CID 102189203
3-ethyl-2-hydroxy-7-methyl-4-propyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 13164183
tert-butyl 6-cyclohexyl-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-5-carboxylate
CID 15091168
2-ethoxy-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 21792862
methyl (1R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate
CID 11206560
Methyl 1-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 53984186
methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate
CID 59131292
methyl (7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-diene-8-carboxylate
CID 59396799

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one?
The IUPAC name of (3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one (CID 139093734) is (3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one.
What is the SMILES notation for (3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one?
The canonical SMILES for (3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one is Cc1cc2c(c(=O)o1)C[C@H]1CCO[C@H]1O2.
What is the InChIKey of (3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one?
The InChIKey is FWBPOUNOQSQOTM-HQJQHLMTSA-N. The full InChI is InChI=1S/C11H12O4/c1-6-4-9-8(10(12)14-6)5-7-2-3-13-11(7)15-9/h4,7,11H,2-3,5H2,1H3/t7-,11+/m1/s1.
What are the key properties of (3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one?
(3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one has a molecular weight of 208.21 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one is sourced from PubChem (CID 139093734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).