(1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one

C15H16O3S — CID 98404907

IUPAC(1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one
SMILESO=C1[C@H]2[C@H]([C@H]3C=C[C@H]2C3)S(=O)(=O)[C@H]2[C@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H16O3S/c16-13-11-7-1-3-9(5-7)14(11)19(17,18)15-10-4-2-8(6-10)12(13)15/h1-4,7-12,14-15H,5-6H2/t7-,8-,9-,10-,11-,12-,14-,15+/m0/s1
InChIKeyGQQKMTDKKNGWRQ-DXMRSBHCSA-N
MW276.36 g/mol
LogP1.37
Rot. Bonds

About (1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one

(1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one (PubChem CID 98404907) has the molecular formula C15H16O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is (1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one.

Molecular Properties

Compound Name(1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one
PubChem CID98404907
Molecular FormulaC15H16O3S
Molecular Weight276.36 g/mol
Exact Mass276.08
IUPAC Name(1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one
SMILESO=C1[C@H]2[C@H]([C@H]3C=C[C@H]2C3)S(=O)(=O)[C@H]2[C@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H16O3S/c16-13-11-7-1-3-9(5-7)14(11)19(17,18)15-10-4-2-8(6-10)12(13)15/h1-4,7-12,14-15H,5-6H2/t7-,8-,9-,10-,11-,12-,14-,15+/m0/s1
InChIKeyGQQKMTDKKNGWRQ-DXMRSBHCSA-N
XLogP1.37
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one with MolForge

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Related Compounds

(1S,2R,4R,5R,8R,9R,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.2.25,8.02,11.04,9]octadeca-6,13-dien-10-one
CID 98103237
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
(1S,2R,4R,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 99644679
(1R,2S,4S,6R,8R,9R)-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 124712829
(1R,2R,5S,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one;(1R,6S)-3-azatricyclo[4.2.1.02,5]non-7-en-4-one
CID 161392599
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
(1S,2R,4R,5S,8R,9S,12S,13R)-pentacyclo[11.2.2.15,8.02,12.04,9]octadeca-6,14-dien-3-one
CID 16744401
(1S,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 98474774

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one?
The IUPAC name of (1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one (CID 98404907) is (1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one.
What is the SMILES notation for (1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one?
The canonical SMILES for (1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one is O=C1[C@H]2[C@H]([C@H]3C=C[C@H]2C3)S(=O)(=O)[C@H]2[C@H]1[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one?
The InChIKey is GQQKMTDKKNGWRQ-DXMRSBHCSA-N. The full InChI is InChI=1S/C15H16O3S/c16-13-11-7-1-3-9(5-7)14(11)19(17,18)15-10-4-2-8(6-10)12(13)15/h1-4,7-12,14-15H,5-6H2/t7-,8-,9-,10-,11-,12-,14-,15+/m0/s1.
What are the key properties of (1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one?
(1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one has a molecular weight of 276.36 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R,8R,9S,11S,12R)-3,3-dioxo-3λ6-thiapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-dien-10-one is sourced from PubChem (CID 98404907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).