(1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione

C20H24O5 — CID 46201630

IUPAC(1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione
SMILESC=C(C)[C@@H]1CC[C@]23O[C@H]2[C@H](C/C(C)=C\C(=O)/C=C(/C)C(=O)C1)OC3=O
InChIInChI=1S/C20H24O5/c1-11(2)14-5-6-20-18(25-20)17(24-19(20)23)8-12(3)7-15(21)9-13(4)16(22)10-14/h7,9,14,17-18H,1,5-6,8,10H2,2-4H3/b12-7-,13-9-/t14-,17+,18+,20+/m1/s1
InChIKeyRXASCVGYICBJCX-PXNSKASPSA-N
MW344.41 g/mol
LogP2.85
Rot. Bonds1

About (1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione

(1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione (PubChem CID 46201630) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione.

Molecular Properties

Compound Name(1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione
PubChem CID46201630
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione
SMILESC=C(C)[C@@H]1CC[C@]23O[C@H]2[C@H](C/C(C)=C\C(=O)/C=C(/C)C(=O)C1)OC3=O
InChIInChI=1S/C20H24O5/c1-11(2)14-5-6-20-18(25-20)17(24-19(20)23)8-12(3)7-15(21)9-13(4)16(22)10-14/h7,9,14,17-18H,1,5-6,8,10H2,2-4H3/b12-7-,13-9-/t14-,17+,18+,20+/m1/s1
InChIKeyRXASCVGYICBJCX-PXNSKASPSA-N
XLogP2.85
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione with MolForge

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Related Compounds

[(1S,2R,4R,6R,8R,10Z,13S,14S)-6-hydroxy-11-methyl-9,16-dioxo-4-prop-1-en-2-yl-15,17,18-trioxatetracyclo[11.2.2.12,6.01,14]octadec-10-en-8-yl] acetate
CID 155568862
CID 44457227
CID 44457227
[(1R,6R,10E,14S)-6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-yl] acetate
CID 76310268
[(1R,3S,5R,10R,12Z,14S)-3,10,14-trimethyl-6-oxo-7-propan-2-ylidene-4,16-dioxatricyclo[11.2.1.03,5]hexadec-12-en-10-yl] acetate
CID 76328403
(1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione
CID 134139911
[(3aS,4R,6R,7S,10E,11aS)-7-methoxy-6,10-dimethyl-3-methylidene-2,5-dioxo-4,6,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 21577298
[(1E,3E)-4-acetyloxy-3-[[(1R,2R,5R)-5-[(3E)-4,8-dimethylnona-3,7-dienyl]-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl]buta-1,3-dienyl] acetate
CID 23426646
[(3S,3aR,9aR,9bS)-3,6,9-trimethyl-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3-yl] 2-methylprop-2-enoate
CID 11099567
[(3aR,4R,9aS,9bR)-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
CID 13892730
bipinnatolide F
CID 44575343
[(3S,3aR,4S,5E,11aS)-3,6,10-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
CID 145955466
Ursiniolide A
CID 5281507

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione?
The IUPAC name of (1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione (CID 46201630) is (1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione.
What is the SMILES notation for (1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione?
The canonical SMILES for (1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione is C=C(C)[C@@H]1CC[C@]23O[C@H]2[C@H](C/C(C)=C\C(=O)/C=C(/C)C(=O)C1)OC3=O.
What is the InChIKey of (1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione?
The InChIKey is RXASCVGYICBJCX-PXNSKASPSA-N. The full InChI is InChI=1S/C20H24O5/c1-11(2)14-5-6-20-18(25-20)17(24-19(20)23)8-12(3)7-15(21)9-13(4)16(22)10-14/h7,9,14,17-18H,1,5-6,8,10H2,2-4H3/b12-7-,13-9-/t14-,17+,18+,20+/m1/s1.
What are the key properties of (1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione?
(1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione has a molecular weight of 344.41 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione is sourced from PubChem (CID 46201630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).