(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

C17H20O3S — CID 98103237

IUPAC(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
SMILESO=C1[C@@H]2[C@@H]([C@H]3C=C[C@H]2CC3)S(=O)(=O)[C@H]2[C@H]1[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C17H20O3S/c18-15-13-9-1-5-11(6-2-9)16(13)21(19,20)17-12-7-3-10(4-8-12)14(15)17/h1,3,5,7,9-14,16-17H,2,4,6,8H2/t9-,10-,11-,12+,13+,14-,16+,17+/m0/s1
InChIKeyZBFAHGPVNZFJMD-DKWFPTFUSA-N
MW304.41 g/mol
LogP2.15
Rot. Bonds

About (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

(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 (PubChem CID 98103237) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98103237
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name(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
SMILESO=C1[C@@H]2[C@@H]([C@H]3C=C[C@H]2CC3)S(=O)(=O)[C@H]2[C@H]1[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C17H20O3S/c18-15-13-9-1-5-11(6-2-9)16(13)21(19,20)17-12-7-3-10(4-8-12)14(15)17/h1,3,5,7,9-14,16-17H,2,4,6,8H2/t9-,10-,11-,12+,13+,14-,16+,17+/m0/s1
InChIKeyZBFAHGPVNZFJMD-DKWFPTFUSA-N
XLogP2.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@@H]2[C@@H]([C@H]3C=C[C@H]2CC3)S(=O)(=O)[C@H]2[C@H]1[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (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?
The InChIKey is ZBFAHGPVNZFJMD-DKWFPTFUSA-N. The full InChI is InChI=1S/C17H20O3S/c18-15-13-9-1-5-11(6-2-9)16(13)21(19,20)17-12-7-3-10(4-8-12)14(15)17/h1,3,5,7,9-14,16-17H,2,4,6,8H2/t9-,10-,11-,12+,13+,14-,16+,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 304.41 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98103237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).