(1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione

C12H10O2 — CID 124536586

IUPAC(1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
SMILESO=C1[C@@H]2[C@H]3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]14)[C@H]2[C@@H]53
InChIInChI=1S/C12H10O2/c13-11-7-3-1-2-4-6-5(3)9(11)10(6)12(14)8(4)7/h1-10H/t3-,4-,5-,6+,7-,8-,9-,10-/m0/s1
InChIKeyQRAUHJYDFILDKP-ZILBRMDCSA-N
MW186.21 g/mol
LogP0.68
Rot. Bonds

About (1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione

(1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione (PubChem CID 124536586) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is (1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione.

Molecular Properties

Compound Name(1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
PubChem CID124536586
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name(1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
SMILESO=C1[C@@H]2[C@H]3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]14)[C@H]2[C@@H]53
InChIInChI=1S/C12H10O2/c13-11-7-3-1-2-4-6-5(3)9(11)10(6)12(14)8(4)7/h1-10H/t3-,4-,5-,6+,7-,8-,9-,10-/m0/s1
InChIKeyQRAUHJYDFILDKP-ZILBRMDCSA-N
XLogP0.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione with MolForge

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Related Compounds

pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione
CID 90482653
(1S,2S,3S,4R,5S,7R,9R,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 98557481
(1S,2S,3R,4R,5R,7S,9R,11R,12S,15R)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 124784970
(1S,2R,3S,4R,5S,7R,9S,11S,12S,15S)-heptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 98557480
(1S,2R,3R,4S,5R,7R,9S,11R,12S,15R)-8-hydroxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 124784887
(1S,2R,3S,4R,5R,7R,9S,11R,12S,15R)-8-hydroxyheptacyclo[9.6.0.02,9.03,7.04,17.05,15.012,16]heptadec-13-ene-6,10-dione
CID 124784888
(1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98476903
5,12-bis(1,2,4-triazol-4-yl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 3137734
(1R,2R,3S,5S,6R,9S,10R,13S,14S,15S)-hexacyclo[7.5.1.02,5.03,13.06,15.010,14]pentadec-11-ene-4,8-dione
CID 125033386
(1R,2R,3S,5S,6R,9S,10R,13S,14R,15S)-hexacyclo[7.5.1.02,5.03,13.06,15.010,14]pentadec-11-ene-4,8-dione
CID 125033385
(1S,2S,3R,7S,8S,9R,10S,14R)-5,12-dibutyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124718510
(1R,3S,7R,8S,9S,10R,14S)-5,12-dicyclohexyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 18389642

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione?
The IUPAC name of (1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione (CID 124536586) is (1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione.
What is the SMILES notation for (1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione?
The canonical SMILES for (1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione is O=C1[C@@H]2[C@H]3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]14)[C@H]2[C@@H]53.
What is the InChIKey of (1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione?
The InChIKey is QRAUHJYDFILDKP-ZILBRMDCSA-N. The full InChI is InChI=1S/C12H10O2/c13-11-7-3-1-2-4-6-5(3)9(11)10(6)12(14)8(4)7/h1-10H/t3-,4-,5-,6+,7-,8-,9-,10-/m0/s1.
What are the key properties of (1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione?
(1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione has a molecular weight of 186.21 g/mol, XLogP of 0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6S,7S,8S,10S,11S)-pentacyclo[6.4.0.02,7.03,11.06,10]dodec-4-ene-9,12-dione is sourced from PubChem (CID 124536586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).