(3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione

C20H24O5 — CID 22833162

IUPAC(3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione
SMILESC=C(C)[C@@H]1CCC2=CC(C[C@@]3(C)O[C@@H]3C(=O)/C=C(\C)C(=O)C1)OC2=O
InChIInChI=1S/C20H24O5/c1-11(2)13-5-6-14-8-15(24-19(14)23)10-20(4)18(25-20)17(22)7-12(3)16(21)9-13/h7-8,13,15,18H,1,5-6,9-10H2,2-4H3/b12-7+/t13-,15?,18-,20-/m1/s1
InChIKeyMFBDZEVCKCRBMW-SQBQFDTMSA-N
MW344.41 g/mol
LogP2.85
Rot. Bonds1

About (3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione

(3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione (PubChem CID 22833162) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione.

Molecular Properties

Compound Name(3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione
PubChem CID22833162
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione
SMILESC=C(C)[C@@H]1CCC2=CC(C[C@@]3(C)O[C@@H]3C(=O)/C=C(\C)C(=O)C1)OC2=O
InChIInChI=1S/C20H24O5/c1-11(2)13-5-6-14-8-15(24-19(14)23)10-20(4)18(25-20)17(22)7-12(3)16(21)9-13/h7-8,13,15,18H,1,5-6,9-10H2,2-4H3/b12-7+/t13-,15?,18-,20-/m1/s1
InChIKeyMFBDZEVCKCRBMW-SQBQFDTMSA-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 (3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione with MolForge

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Related Compounds

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13-Epi-Scabrolide C
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methyl (1S,2R,4R,6E,8S,9S,10R)-8-acetyloxy-9-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-11-methylidene-12-oxo-3,13-dioxatricyclo[8.3.0.02,4]tridec-6-ene-7-carboxylate
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methyl (1S,2S,4R,7E,9S,10S,11R)-9-acetyloxy-10-[(2S,3S)-2,3-dimethyloxirane-2-carbonyl]oxy-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
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Frequently Asked Questions

What is the IUPAC name of (3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione?
The IUPAC name of (3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione (CID 22833162) is (3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione.
What is the SMILES notation for (3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione?
The canonical SMILES for (3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione is C=C(C)[C@@H]1CCC2=CC(C[C@@]3(C)O[C@@H]3C(=O)/C=C(\C)C(=O)C1)OC2=O.
What is the InChIKey of (3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione?
The InChIKey is MFBDZEVCKCRBMW-SQBQFDTMSA-N. The full InChI is InChI=1S/C20H24O5/c1-11(2)13-5-6-14-8-15(24-19(14)23)10-20(4)18(25-20)17(22)7-12(3)16(21)9-13/h7-8,13,15,18H,1,5-6,9-10H2,2-4H3/b12-7+/t13-,15?,18-,20-/m1/s1.
What are the key properties of (3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione?
(3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-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 (3R,5S,7E,11R)-3,8-dimethyl-11-prop-1-en-2-yl-4,16-dioxatricyclo[12.2.1.03,5]heptadeca-7,14(17)-diene-6,9,15-trione is sourced from PubChem (CID 22833162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).