(3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione

C15H16O4 — CID 162884599

IUPAC(3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione
SMILESC=C1C(=O)O[C@H]2CC3=CC[C@H](OC3=O)/C(C)=C\C[C@@H]12
InChIInChI=1S/C15H16O4/c1-8-3-5-11-9(2)14(16)19-13(11)7-10-4-6-12(8)18-15(10)17/h3-4,11-13H,2,5-7H2,1H3/b8-3-/t11-,12-,13-/m0/s1
InChIKeyAESSLYMIMCLSHB-LAPABAAKSA-N
MW260.29 g/mol
LogP2.07
Rot. Bonds

About (3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione

(3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione (PubChem CID 162884599) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione.

Molecular Properties

Compound Name(3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione
PubChem CID162884599
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione
SMILESC=C1C(=O)O[C@H]2CC3=CC[C@H](OC3=O)/C(C)=C\C[C@@H]12
InChIInChI=1S/C15H16O4/c1-8-3-5-11-9(2)14(16)19-13(11)7-10-4-6-12(8)18-15(10)17/h3-4,11-13H,2,5-7H2,1H3/b8-3-/t11-,12-,13-/m0/s1
InChIKeyAESSLYMIMCLSHB-LAPABAAKSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione?
The IUPAC name of (3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione (CID 162884599) is (3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione.
What is the SMILES notation for (3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione?
The canonical SMILES for (3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione is C=C1C(=O)O[C@H]2CC3=CC[C@H](OC3=O)/C(C)=C\C[C@@H]12.
What is the InChIKey of (3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione?
The InChIKey is AESSLYMIMCLSHB-LAPABAAKSA-N. The full InChI is InChI=1S/C15H16O4/c1-8-3-5-11-9(2)14(16)19-13(11)7-10-4-6-12(8)18-15(10)17/h3-4,11-13H,2,5-7H2,1H3/b8-3-/t11-,12-,13-/m0/s1.
What are the key properties of (3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione?
(3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione has a molecular weight of 260.29 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,9Z,11S)-10-methyl-6-methylidene-4,12-dioxatricyclo[9.2.2.03,7]pentadeca-1(14),9-diene-5,13-dione is sourced from PubChem (CID 162884599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).