(1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione

C20H22O5 — CID 24970922

IUPAC(1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione
SMILESC=C1CC[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)C[C@H]2C=C(CCC1=O)C(=O)O2
InChIInChI=1S/C20H22O5/c1-11-8-15-10-14(20(23)24-15)5-7-17(21)12(2)4-6-16-13(3)19(22)25-18(16)9-11/h9-10,15-16,18H,2-8H2,1H3/b11-9+/t15-,16-,18+/m0/s1
InChIKeyAPHXKGJLXYAQHZ-XLJJWPCRSA-N
MW342.39 g/mol
LogP2.97
Rot. Bonds

About (1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione

(1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione (PubChem CID 24970922) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione.

Molecular Properties

Compound Name(1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione
PubChem CID24970922
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione
SMILESC=C1CC[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)C[C@H]2C=C(CCC1=O)C(=O)O2
InChIInChI=1S/C20H22O5/c1-11-8-15-10-14(20(23)24-15)5-7-17(21)12(2)4-6-16-13(3)19(22)25-18(16)9-11/h9-10,15-16,18H,2-8H2,1H3/b11-9+/t15-,16-,18+/m0/s1
InChIKeyAPHXKGJLXYAQHZ-XLJJWPCRSA-N
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione?
The IUPAC name of (1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione (CID 24970922) is (1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione.
What is the SMILES notation for (1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione?
The canonical SMILES for (1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione is C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)C[C@H]2C=C(CCC1=O)C(=O)O2.
What is the InChIKey of (1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione?
The InChIKey is APHXKGJLXYAQHZ-XLJJWPCRSA-N. The full InChI is InChI=1S/C20H22O5/c1-11-8-15-10-14(20(23)24-15)5-7-17(21)12(2)4-6-16-13(3)19(22)25-18(16)9-11/h9-10,15-16,18H,2-8H2,1H3/b11-9+/t15-,16-,18+/m0/s1.
What are the key properties of (1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione?
(1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione has a molecular weight of 342.39 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione is sourced from PubChem (CID 24970922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).