(1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione

C10H12O4 — CID 164511923

IUPAC(1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione
SMILESC[C@@H]1C[C@@H]2O[C@@H]2C=CC(=O)CC(=O)O1
InChIInChI=1S/C10H12O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6,8-9H,4-5H2,1H3/t6-,8-,9+/m1/s1
InChIKeyMXRJZFNJVFPSQN-VDAHYXPESA-N
MW196.20 g/mol
LogP0.60
Rot. Bonds

About (1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione

(1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione (PubChem CID 164511923) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione.

Molecular Properties

Compound Name(1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione
PubChem CID164511923
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione
SMILESC[C@@H]1C[C@@H]2O[C@@H]2C=CC(=O)CC(=O)O1
InChIInChI=1S/C10H12O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6,8-9H,4-5H2,1H3/t6-,8-,9+/m1/s1
InChIKeyMXRJZFNJVFPSQN-VDAHYXPESA-N
XLogP0.60
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione with MolForge

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Related Compounds

(1S,3R,7R,8E,10R)-7-hydroxy-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-en-5-one
CID 24773313
(4R,6R,8R,9Z,11E)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 6440561
(4R,6R,8S,9E,11Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 98043729
(4R,6R,8R,9Z)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 152743492
(9E,11E)-16-chloro-19-hydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione
CID 23377032
(4R,6R,8R,9Z,11E)-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 44566246
(4S,6R,8S)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 91499444
2-ethyl-2H-oxepine-5,7-dione
CID 145030220
(4R,6S,8S)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 91459722
(4R,6R,8R,9Z,11E)-16-chloro-17,19-dimethoxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 11269387
(1S,5R,7S,8S)-7-hydroxy-5-methyl-4,11-dioxabicyclo[6.2.1]undec-9-en-3-one
CID 131107062
(4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
CID 87995156

Frequently Asked Questions

What is the IUPAC name of (1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione?
The IUPAC name of (1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione (CID 164511923) is (1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione.
What is the SMILES notation for (1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione?
The canonical SMILES for (1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione is C[C@@H]1C[C@@H]2O[C@@H]2C=CC(=O)CC(=O)O1.
What is the InChIKey of (1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione?
The InChIKey is MXRJZFNJVFPSQN-VDAHYXPESA-N. The full InChI is InChI=1S/C10H12O4/c1-6-4-9-8(14-9)3-2-7(11)5-10(12)13-6/h2-3,6,8-9H,4-5H2,1H3/t6-,8-,9+/m1/s1.
What are the key properties of (1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione?
(1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione has a molecular weight of 196.20 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,10R)-3-methyl-4,11-dioxabicyclo[8.1.0]undec-8-ene-5,7-dione is sourced from PubChem (CID 164511923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).