(3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione

C22H26O2 — CID 90482763

IUPAC(3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione
SMILESCC12C(=O)C34CCCC3C1C1C3C2C25CCCC2C3[C@@](C)(C5=O)C14
InChIInChI=1S/C22H26O2/c1-19-13-9-5-3-8-22(9,17(19)23)16-11(13)12-14-10-6-4-7-21(10,15(12)19)18(24)20(14,16)2/h9-16H,3-8H2,1-2H3/t9?,10?,11?,12?,13?,14?,15?,16?,19-,20?,21?,22?/m1/s1
InChIKeyGCPRYOQVJZFWGP-LTMBHVOXSA-N
MW322.45 g/mol
LogP3.49
Rot. Bonds

About (3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione

(3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione (PubChem CID 90482763) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione.

Molecular Properties

Compound Name(3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione
PubChem CID90482763
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name(3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione
SMILESCC12C(=O)C34CCCC3C1C1C3C2C25CCCC2C3[C@@](C)(C5=O)C14
InChIInChI=1S/C22H26O2/c1-19-13-9-5-3-8-22(9,17(19)23)16-11(13)12-14-10-6-4-7-21(10,15(12)19)18(24)20(14,16)2/h9-16H,3-8H2,1-2H3/t9?,10?,11?,12?,13?,14?,15?,16?,19-,20?,21?,22?/m1/s1
InChIKeyGCPRYOQVJZFWGP-LTMBHVOXSA-N
XLogP3.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione?
The IUPAC name of (3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione (CID 90482763) is (3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione.
What is the SMILES notation for (3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione?
The canonical SMILES for (3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione is CC12C(=O)C34CCCC3C1C1C3C2C25CCCC2C3[C@@](C)(C5=O)C14.
What is the InChIKey of (3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione?
The InChIKey is GCPRYOQVJZFWGP-LTMBHVOXSA-N. The full InChI is InChI=1S/C22H26O2/c1-19-13-9-5-3-8-22(9,17(19)23)16-11(13)12-14-10-6-4-7-21(10,15(12)19)18(24)20(14,16)2/h9-16H,3-8H2,1-2H3/t9?,10?,11?,12?,13?,14?,15?,16?,19-,20?,21?,22?/m1/s1.
What are the key properties of (3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione?
(3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione has a molecular weight of 322.45 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,13R)-3,13-dimethyloctacyclo[9.9.0.02,15.03,10.05,9.05,12.013,20.015,19]icosane-4,14-dione is sourced from PubChem (CID 90482763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).