(1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione

C22H28O4 — CID 102283904

IUPAC(1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione
SMILESCC1(C)C(=O)CC[C@@H]2[C@]34CC[C@]5(C)C(=O)CC[C@@]5(C)[C@@H]3C=C[C@@]21OC4=O
InChIInChI=1S/C22H28O4/c1-18(2)15(23)6-5-14-21-12-11-20(4)16(24)8-9-19(20,3)13(21)7-10-22(14,18)26-17(21)25/h7,10,13-14H,5-6,8-9,11-12H2,1-4H3/t13-,14+,19-,20+,21-,22+/m0/s1
InChIKeyZZCFOYQURYOXSX-UWWFVDNDSA-N
MW356.46 g/mol
LogP3.63
Rot. Bonds

About (1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione

(1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione (PubChem CID 102283904) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is (1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione.

Molecular Properties

Compound Name(1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione
PubChem CID102283904
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name(1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione
SMILESCC1(C)C(=O)CC[C@@H]2[C@]34CC[C@]5(C)C(=O)CC[C@@]5(C)[C@@H]3C=C[C@@]21OC4=O
InChIInChI=1S/C22H28O4/c1-18(2)15(23)6-5-14-21-12-11-20(4)16(24)8-9-19(20,3)13(21)7-10-22(14,18)26-17(21)25/h7,10,13-14H,5-6,8-9,11-12H2,1-4H3/t13-,14+,19-,20+,21-,22+/m0/s1
InChIKeyZZCFOYQURYOXSX-UWWFVDNDSA-N
XLogP3.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione with MolForge

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Related Compounds

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CID 123268857
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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione?
The IUPAC name of (1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione (CID 102283904) is (1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione.
What is the SMILES notation for (1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione?
The canonical SMILES for (1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione is CC1(C)C(=O)CC[C@@H]2[C@]34CC[C@]5(C)C(=O)CC[C@@]5(C)[C@@H]3C=C[C@@]21OC4=O.
What is the InChIKey of (1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione?
The InChIKey is ZZCFOYQURYOXSX-UWWFVDNDSA-N. The full InChI is InChI=1S/C22H28O4/c1-18(2)15(23)6-5-14-21-12-11-20(4)16(24)8-9-19(20,3)13(21)7-10-22(14,18)26-17(21)25/h7,10,13-14H,5-6,8-9,11-12H2,1-4H3/t13-,14+,19-,20+,21-,22+/m0/s1.
What are the key properties of (1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione?
(1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione has a molecular weight of 356.46 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,9S,12S,13R)-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-8,16,19-trione is sourced from PubChem (CID 102283904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).