(1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione

C20H26O3 — CID 11381465

IUPAC(1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@@H](C3=O)[C@@H]12
InChIInChI=1S/C20H26O3/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3)15(18)14(16(20)21)23-17(19)22/h12-15H,1,4-10H2,2-3H3/t12-,13+,14-,15+,18+,19-,20+/m1/s1
InChIKeyVCCKBMBRVGBEIV-UFUZVNNQSA-N
MW314.43 g/mol
LogP3.67
Rot. Bonds

About (1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione

(1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione (PubChem CID 11381465) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione.

Molecular Properties

Compound Name(1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione
PubChem CID11381465
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@@H](C3=O)[C@@H]12
InChIInChI=1S/C20H26O3/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3)15(18)14(16(20)21)23-17(19)22/h12-15H,1,4-10H2,2-3H3/t12-,13+,14-,15+,18+,19-,20+/m1/s1
InChIKeyVCCKBMBRVGBEIV-UFUZVNNQSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione?
The IUPAC name of (1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione (CID 11381465) is (1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione.
What is the SMILES notation for (1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione?
The canonical SMILES for (1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione is C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)O[C@@H](C3=O)[C@@H]12.
What is the InChIKey of (1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione?
The InChIKey is VCCKBMBRVGBEIV-UFUZVNNQSA-N. The full InChI is InChI=1S/C20H26O3/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3)15(18)14(16(20)21)23-17(19)22/h12-15H,1,4-10H2,2-3H3/t12-,13+,14-,15+,18+,19-,20+/m1/s1.
What are the key properties of (1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione?
(1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione has a molecular weight of 314.43 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,8R,10R,13R,17S)-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione is sourced from PubChem (CID 11381465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).