(1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione

C16H20O5 — CID 139586074

IUPAC(1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione
SMILESC[C@@]12CCC[C@]3(C)C(=O)O[C@H]([C@H]4O[C@]45COC(=O)C[C@H]15)[C@H]23
InChIInChI=1S/C16H20O5/c1-14-4-3-5-15(2)11(14)10(20-13(15)18)12-16(21-12)7-19-9(17)6-8(14)16/h8,10-12H,3-7H2,1-2H3/t8-,10+,11-,12-,14-,15+,16+/m1/s1
InChIKeyHRFQLQHRQHOYSK-CWMDQABVSA-N
MW292.33 g/mol
LogP1.44
Rot. Bonds

About (1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione

(1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione (PubChem CID 139586074) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione.

Molecular Properties

Compound Name(1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione
PubChem CID139586074
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione
SMILESC[C@@]12CCC[C@]3(C)C(=O)O[C@H]([C@H]4O[C@]45COC(=O)C[C@H]15)[C@H]23
InChIInChI=1S/C16H20O5/c1-14-4-3-5-15(2)11(14)10(20-13(15)18)12-16(21-12)7-19-9(17)6-8(14)16/h8,10-12H,3-7H2,1-2H3/t8-,10+,11-,12-,14-,15+,16+/m1/s1
InChIKeyHRFQLQHRQHOYSK-CWMDQABVSA-N
XLogP1.44
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione?
The IUPAC name of (1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione (CID 139586074) is (1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione.
What is the SMILES notation for (1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione?
The canonical SMILES for (1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione is C[C@@]12CCC[C@]3(C)C(=O)O[C@H]([C@H]4O[C@]45COC(=O)C[C@H]15)[C@H]23.
What is the InChIKey of (1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione?
The InChIKey is HRFQLQHRQHOYSK-CWMDQABVSA-N. The full InChI is InChI=1S/C16H20O5/c1-14-4-3-5-15(2)11(14)10(20-13(15)18)12-16(21-12)7-19-9(17)6-8(14)16/h8,10-12H,3-7H2,1-2H3/t8-,10+,11-,12-,14-,15+,16+/m1/s1.
What are the key properties of (1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione?
(1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione has a molecular weight of 292.33 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,9R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadecane-7,15-dione is sourced from PubChem (CID 139586074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).