(1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane

C22H30 — CID 139188084

IUPAC(1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane
SMILESC1C[C@]23CC[C@@H]4[C@@H]([C@H]5[C@@H]6CC[C@@]78CC[C@@H](C[C@H]67)[C@@H]58)[C@H]2[C@H]1C[C@@H]43
InChIInChI=1S/C22H30/c1-5-21-7-3-13-15(21)9-11(1)19(21)17(13)18-14-4-8-22-6-2-12(20(18)22)10-16(14)22/h11-20H,1-10H2/t11-,12+,13+,14-,15+,16-,17+,18-,19-,20+,21-,22+
InChIKeyNUACBKQZRSARBG-ACGVACEFSA-N
MW294.48 g/mol
LogP5.13
Rot. Bonds1

About (1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane

(1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane (PubChem CID 139188084) has the molecular formula C22H30 and a molecular weight of 294.48 g/mol. Its IUPAC name is (1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane.

Molecular Properties

Compound Name(1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane
PubChem CID139188084
Molecular FormulaC22H30
Molecular Weight294.48 g/mol
Exact Mass294.23
IUPAC Name(1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane
SMILESC1C[C@]23CC[C@@H]4[C@@H]([C@H]5[C@@H]6CC[C@@]78CC[C@@H](C[C@H]67)[C@@H]58)[C@H]2[C@H]1C[C@@H]43
InChIInChI=1S/C22H30/c1-5-21-7-3-13-15(21)9-11(1)19(21)17(13)18-14-4-8-22-6-2-12(20(18)22)10-16(14)22/h11-20H,1-10H2/t11-,12+,13+,14-,15+,16-,17+,18-,19-,20+,21-,22+
InChIKeyNUACBKQZRSARBG-ACGVACEFSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze (1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane?
The IUPAC name of (1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane (CID 139188084) is (1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane.
What is the SMILES notation for (1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane?
The canonical SMILES for (1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane is C1C[C@]23CC[C@@H]4[C@@H]([C@H]5[C@@H]6CC[C@@]78CC[C@@H](C[C@H]67)[C@@H]58)[C@H]2[C@H]1C[C@@H]43.
What is the InChIKey of (1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane?
The InChIKey is NUACBKQZRSARBG-ACGVACEFSA-N. The full InChI is InChI=1S/C22H30/c1-5-21-7-3-13-15(21)9-11(1)19(21)17(13)18-14-4-8-22-6-2-12(20(18)22)10-16(14)22/h11-20H,1-10H2/t11-,12+,13+,14-,15+,16-,17+,18-,19-,20+,21-,22+.
What are the key properties of (1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane?
(1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane has a molecular weight of 294.48 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,6R,7R,9S)-5-[(1S,4S,5R,6S,7S,9R)-5-tetracyclo[5.2.2.01,6.04,9]undecanyl]tetracyclo[5.2.2.01,6.04,9]undecane is sourced from PubChem (CID 139188084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).