(1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one

C13H16O2 — CID 46913874

IUPAC(1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
SMILESC[C@]12C[C@@]34C=CC(=O)C[C@H]3[C@H](C[C@@H]1C4)O2
InChIInChI=1S/C13H16O2/c1-12-7-13-3-2-9(14)5-10(13)11(15-12)4-8(12)6-13/h2-3,8,10-11H,4-7H2,1H3/t8-,10+,11+,12+,13+/m1/s1
InChIKeyMETIMLJPGCKFEU-QFEZGCEISA-N
MW204.27 g/mol
LogP2.09
Rot. Bonds

About (1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one

(1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one (PubChem CID 46913874) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one.

Molecular Properties

Compound Name(1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
PubChem CID46913874
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
SMILESC[C@]12C[C@@]34C=CC(=O)C[C@H]3[C@H](C[C@@H]1C4)O2
InChIInChI=1S/C13H16O2/c1-12-7-13-3-2-9(14)5-10(13)11(15-12)4-8(12)6-13/h2-3,8,10-11H,4-7H2,1H3/t8-,10+,11+,12+,13+/m1/s1
InChIKeyMETIMLJPGCKFEU-QFEZGCEISA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one with MolForge

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Related Compounds

(1S,5S,6R,7S,9S,10R)-5,9-dimethyl-5-prop-2-enyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one
CID 12002656
(4S,9S)-9,13-dimethyl-5,12-dioxapentacyclo[11.2.1.111,14.01,10.04,9]heptadec-2-en-6-one
CID 139249544
(1S,6S,7S,9S,10S)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-ene
CID 102415613
9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]trideca-2,5-dien-4-one
CID 74109618
(1S,6S,7R,9R)-7-hydroxy-10-methylidenetricyclo[7.2.1.01,6]dodec-2-en-4-one
CID 12002654
3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzamide
CID 25111663
3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 101454486
methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate
CID 54584997
2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid
CID 170456046
(4S,5R)-4,5-dihydroxy-4-methylcyclohex-2-en-1-one
CID 164781620
(3aS,6Z,8S,9aR)-8-hydroxy-2,2-dimethyl-4,8,9,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-5-one
CID 101414101
(1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one
CID 102287405

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one?
The IUPAC name of (1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one (CID 46913874) is (1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one.
What is the SMILES notation for (1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one?
The canonical SMILES for (1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one is C[C@]12C[C@@]34C=CC(=O)C[C@H]3[C@H](C[C@@H]1C4)O2.
What is the InChIKey of (1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one?
The InChIKey is METIMLJPGCKFEU-QFEZGCEISA-N. The full InChI is InChI=1S/C13H16O2/c1-12-7-13-3-2-9(14)5-10(13)11(15-12)4-8(12)6-13/h2-3,8,10-11H,4-7H2,1H3/t8-,10+,11+,12+,13+/m1/s1.
What are the key properties of (1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one?
(1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one has a molecular weight of 204.27 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,7S,9S,10S)-9-methyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-4-one is sourced from PubChem (CID 46913874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).