(2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione

C15H16O3 — CID 44596270

IUPAC(2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
SMILESC=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)C3(C)C(=O)C=CC231
InChIInChI=1S/C15H16O3/c1-8-9-4-6-13(2)14(3)10(16)5-7-15(13,14)11(9)18-12(8)17/h5,7,9,11H,1,4,6H2,2-3H3/t9-,11-,13+,14?,15?/m0/s1
InChIKeyJQWAZWQLERJUJH-TZGSXBKUSA-N
MW244.29 g/mol
LogP2.03
Rot. Bonds

About (2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione

(2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione (PubChem CID 44596270) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione.

Molecular Properties

Compound Name(2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
PubChem CID44596270
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
SMILESC=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)C3(C)C(=O)C=CC231
InChIInChI=1S/C15H16O3/c1-8-9-4-6-13(2)14(3)10(16)5-7-15(13,14)11(9)18-12(8)17/h5,7,9,11H,1,4,6H2,2-3H3/t9-,11-,13+,14?,15?/m0/s1
InChIKeyJQWAZWQLERJUJH-TZGSXBKUSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione?
The IUPAC name of (2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione (CID 44596270) is (2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione.
What is the SMILES notation for (2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione?
The canonical SMILES for (2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione is C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)C3(C)C(=O)C=CC231.
What is the InChIKey of (2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione?
The InChIKey is JQWAZWQLERJUJH-TZGSXBKUSA-N. The full InChI is InChI=1S/C15H16O3/c1-8-9-4-6-13(2)14(3)10(16)5-7-15(13,14)11(9)18-12(8)17/h5,7,9,11H,1,4,6H2,2-3H3/t9-,11-,13+,14?,15?/m0/s1.
What are the key properties of (2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione?
(2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione has a molecular weight of 244.29 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,9S)-9,10-dimethyl-5-methylidene-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione is sourced from PubChem (CID 44596270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).