(1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione

C22H22O2 — CID 11012594

IUPAC(1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione
SMILESO=C1c2c(ccc3c2C(=O)[C@H]2[C@@H]4CC[C@@H](C4)[C@@H]32)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C22H22O2/c23-21-17-11-3-1-9(7-11)15(17)13-5-6-14-16-10-2-4-12(8-10)18(16)22(24)20(14)19(13)21/h5-6,9-12,15-18H,1-4,7-8H2/t9-,10+,11+,12-,15-,16+,17-,18+
InChIKeyISKIQUZFXMKBAG-JIMKBPLRSA-N
MW318.42 g/mol
LogP4.34
Rot. Bonds

About (1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione

(1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione (PubChem CID 11012594) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione.

Molecular Properties

Compound Name(1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione
PubChem CID11012594
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name(1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione
SMILESO=C1c2c(ccc3c2C(=O)[C@H]2[C@@H]4CC[C@@H](C4)[C@@H]32)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C22H22O2/c23-21-17-11-3-1-9(7-11)15(17)13-5-6-14-16-10-2-4-12(8-10)18(16)22(24)20(14)19(13)21/h5-6,9-12,15-18H,1-4,7-8H2/t9-,10+,11+,12-,15-,16+,17-,18+
InChIKeyISKIQUZFXMKBAG-JIMKBPLRSA-N
XLogP4.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione with MolForge

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Related Compounds

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4-methyl-5-phenyltricyclo[5.2.1.02,6]dec-4-en-3-one
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CID 3446292
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
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CID 58070878
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
(1S,2R,6S,7R)-4-(4-aminophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7123151
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CID 98173936
(1S,2R,6S,7S)-4-(3-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione?
The IUPAC name of (1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione (CID 11012594) is (1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione.
What is the SMILES notation for (1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione?
The canonical SMILES for (1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione is O=C1c2c(ccc3c2C(=O)[C@H]2[C@@H]4CC[C@@H](C4)[C@@H]32)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of (1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione?
The InChIKey is ISKIQUZFXMKBAG-JIMKBPLRSA-N. The full InChI is InChI=1S/C22H22O2/c23-21-17-11-3-1-9(7-11)15(17)13-5-6-14-16-10-2-4-12(8-10)18(16)22(24)20(14)19(13)21/h5-6,9-12,15-18H,1-4,7-8H2/t9-,10+,11+,12-,15-,16+,17-,18+.
What are the key properties of (1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione?
(1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione has a molecular weight of 318.42 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8S,11R,12S,17R,18S)-heptacyclo[16.2.1.18,11.02,17.03,15.06,14.07,12]docosa-3(15),4,6(14)-triene-13,16-dione is sourced from PubChem (CID 11012594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).