(2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one

C11H8O — CID 177498754

IUPAC(2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one
SMILESO=C1[C@H]2[C@H]3c4ccccc4[C@@H]1[C@@H]23
InChIInChI=1S/C11H8O/c12-11-8-6-4-2-1-3-5(6)7-9(8)10(7)11/h1-4,7-10H/t7-,8+,9-,10-/m0/s1
InChIKeyIHVSXRIUUQUWKW-JXUBOQSCSA-N
MW156.18 g/mol
LogP1.70
Rot. Bonds

About (2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one

(2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one (PubChem CID 177498754) has the molecular formula C11H8O and a molecular weight of 156.18 g/mol. Its IUPAC name is (2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one.

Molecular Properties

Compound Name(2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one
PubChem CID177498754
Molecular FormulaC11H8O
Molecular Weight156.18 g/mol
Exact Mass156.06
IUPAC Name(2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one
SMILESO=C1[C@H]2[C@H]3c4ccccc4[C@@H]1[C@@H]23
InChIInChI=1S/C11H8O/c12-11-8-6-4-2-1-3-5(6)7-9(8)10(7)11/h1-4,7-10H/t7-,8+,9-,10-/m0/s1
InChIKeyIHVSXRIUUQUWKW-JXUBOQSCSA-N
XLogP1.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one with MolForge

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Related Compounds

(2R,16R)-pentacyclo[7.7.0.02,16.03,8.010,15]hexadeca-3,5,7,10,12,14-hexaene
CID 98514230
(2R,4R,13R,15R)-nonacyclo[14.6.6.65,12.02,15.04,13.06,11.017,22.023,28.029,34]tetratriaconta-6,8,10,17,19,21,23,25,27,29,31,33-dodecaene-3,14-dione
CID 99943945
(1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene
CID 98514313
heptacyclo[16.6.0.02,9.03,8.010,17.011,16.019,24]tetracosa-3,5,7,11,13,15,19,21,23-nonaene
CID 101073246
(2R,3S,4S,8S)-tetracyclo[7.4.0.02,4.03,8]trideca-1(13),5,9,11-tetraen-7-one
CID 98555823
(3S,4S,7S,8S)-hexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradeca-1(14),10,12-triene
CID 98158883
(15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 830957
18-hydroxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-16-one
CID 12794146
(15R,19S)-17-[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9499743
(15S,19R)-17-(4-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1106975
(12S,13S,22R,23S)-tridecacyclo[22.6.6.64,11.614,21.02,23.03,12.05,10.013,22.015,20.025,30.031,36.037,42.043,48]octatetraconta-2,5,7,9,15,17,19,25,27,29,31,33,35,37,39,41,43,45,47-nonadecaene
CID 124909545
(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione
CID 101337076

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one?
The IUPAC name of (2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one (CID 177498754) is (2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one.
What is the SMILES notation for (2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one?
The canonical SMILES for (2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one is O=C1[C@H]2[C@H]3c4ccccc4[C@@H]1[C@@H]23.
What is the InChIKey of (2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one?
The InChIKey is IHVSXRIUUQUWKW-JXUBOQSCSA-N. The full InChI is InChI=1S/C11H8O/c12-11-8-6-4-2-1-3-5(6)7-9(8)10(7)11/h1-4,7-10H/t7-,8+,9-,10-/m0/s1.
What are the key properties of (2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one?
(2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one has a molecular weight of 156.18 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6S)-tetracyclo[5.4.0.02,4.03,6]undeca-1(11),7,9-trien-5-one is sourced from PubChem (CID 177498754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).