(1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione

C15H16O4 — CID 101311664

IUPAC(1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)CCC=C3C[C@@H](OC3=O)[C@@H]12
InChIInChI=1S/C15H16O4/c1-8-4-3-5-10-7-12(19-15(10)17)13-9(2)14(16)18-11(13)6-8/h5-6,11-13H,2-4,7H2,1H3/b8-6-,10-5?/t11-,12-,13+/m1/s1
InChIKeyIDXQUWYMCDPGHC-NGUBZXRKSA-N
MW260.29 g/mol
LogP2.07
Rot. Bonds

About (1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione

(1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione (PubChem CID 101311664) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione.

Molecular Properties

Compound Name(1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione
PubChem CID101311664
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione
SMILESC=C1C(=O)O[C@@H]2/C=C(/C)CCC=C3C[C@@H](OC3=O)[C@@H]12
InChIInChI=1S/C15H16O4/c1-8-4-3-5-10-7-12(19-15(10)17)13-9(2)14(16)18-11(13)6-8/h5-6,11-13H,2-4,7H2,1H3/b8-6-,10-5?/t11-,12-,13+/m1/s1
InChIKeyIDXQUWYMCDPGHC-NGUBZXRKSA-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'}

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Related Compounds

(3aR,4R,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 162947614
(3aR,4S,5E,9E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162963245
[(6Z,10Z)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 6436774
[(3aR,4R,6E,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 99080359
[(3aS,4R,6Z,10Z,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 163036237
[(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate
CID 177385151
[(3aR,4R,5E,9Z,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 162871707
[(3aR,4R,5E,9E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5281475
[(5E,9E)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] acetate
CID 5383546
(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
[(3aR,4R,6E,10E,11aS)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 163049185
[(3aR,4S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10042281

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione?
The IUPAC name of (1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione (CID 101311664) is (1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione.
What is the SMILES notation for (1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione?
The canonical SMILES for (1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione is C=C1C(=O)O[C@@H]2/C=C(/C)CCC=C3C[C@@H](OC3=O)[C@@H]12.
What is the InChIKey of (1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione?
The InChIKey is IDXQUWYMCDPGHC-NGUBZXRKSA-N. The full InChI is InChI=1S/C15H16O4/c1-8-4-3-5-10-7-12(19-15(10)17)13-9(2)14(16)18-11(13)6-8/h5-6,11-13H,2-4,7H2,1H3/b8-6-,10-5?/t11-,12-,13+/m1/s1.
What are the key properties of (1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione?
(1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-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 (1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione is sourced from PubChem (CID 101311664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).