(2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione

C15H14O6 — CID 92961923

IUPAC(2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
SMILESC=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@H]3O[C@@H]3C3=C[C@H](OC3=O)[C@@H]12
InChIInChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3/t7-,8-,9+,10+,11-,12-,15-/m0/s1
InChIKeyJRZGAAFGODYEEA-HOTAPGTDSA-N
MW290.27 g/mol
LogP0.26
Rot. Bonds

About (2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione

(2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione (PubChem CID 92961923) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is (2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione.

Molecular Properties

Compound Name(2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
PubChem CID92961923
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name(2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
SMILESC=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@H]3O[C@@H]3C3=C[C@H](OC3=O)[C@@H]12
InChIInChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3/t7-,8-,9+,10+,11-,12-,15-/m0/s1
InChIKeyJRZGAAFGODYEEA-HOTAPGTDSA-N
XLogP0.26
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5S,7S,9R,12R,13S,14S)-7,12-dimethyl-3,6,15-trioxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
CID 162837504
12-[[di(propan-2-yl)amino]methyl]-7-methyl-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione
CID 91139094
[(10E)-10-(hydroxymethyl)-4-methyl-15-methylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.04,6.07,9]pentadec-10-en-2-yl] (E)-2-(hydroxymethyl)but-2-enoate
CID 5477758
(1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one
CID 162901617
[(1R,2S,4R,6R,7S,9S,11R,12S)-11-hydroxy-4-methyl-10,15-dimethylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.04,6.07,9]pentadecan-2-yl] 2-methylprop-2-enoate
CID 23902359
(1R,2R,6S,7Z,9S,11S)-9,11-dihydroxy-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,12(15)-diene-4,13-dione
CID 163025067
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
(1R,2E,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2,11-dimethyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
CID 46866008
10-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
CID 162955778
[(1R,2R,6S,8R,11R)-8-(hydroxymethyl)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.02,6]pentadec-12(15)-en-11-yl] acetate
CID 162911557
[(1S,3S,5S,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] acetate
CID 91381957
1-hydroxy-12-methoxy-2,11-dimethyl-7-methylidene-9-(2-methylpropoxy)-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
CID 162966902

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione?
The IUPAC name of (2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione (CID 92961923) is (2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione.
What is the SMILES notation for (2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione?
The canonical SMILES for (2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione is C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@H]3O[C@@H]3C3=C[C@H](OC3=O)[C@@H]12.
What is the InChIKey of (2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione?
The InChIKey is JRZGAAFGODYEEA-HOTAPGTDSA-N. The full InChI is InChI=1S/C15H14O6/c1-5-9-7-3-6(14(17)18-7)10-11(20-10)12-15(2,21-12)4-8(9)19-13(5)16/h3,7-12H,1,4H2,2H3/t7-,8-,9+,10+,11-,12-,15-/m0/s1.
What are the key properties of (2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione?
(2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione has a molecular weight of 290.27 g/mol, XLogP of 0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S,9S,13S,14S)-7-methyl-12-methylidene-3,6,10,15-tetraoxapentacyclo[12.2.1.02,4.05,7.09,13]heptadec-1(17)-ene-11,16-dione is sourced from PubChem (CID 92961923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).