(1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione

C15H20O5 — CID 134917871

IUPAC(1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione
SMILESCC1(C)CCC(=O)O[C@@]2(C)C[C@H]3OC(=O)C[C@H]3[C@@H]3O[C@]312
InChIInChI=1S/C15H20O5/c1-13(2)5-4-10(16)19-14(3)7-9-8(6-11(17)18-9)12-15(13,14)20-12/h8-9,12H,4-7H2,1-3H3/t8-,9-,12+,14+,15-/m1/s1
InChIKeyHJOQFHWSSIOMCN-OJACKCGHSA-N
MW280.32 g/mol
LogP1.58
Rot. Bonds

About (1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione

(1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione (PubChem CID 134917871) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione.

Molecular Properties

Compound Name(1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione
PubChem CID134917871
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione
SMILESCC1(C)CCC(=O)O[C@@]2(C)C[C@H]3OC(=O)C[C@H]3[C@@H]3O[C@]312
InChIInChI=1S/C15H20O5/c1-13(2)5-4-10(16)19-14(3)7-9-8(6-11(17)18-9)12-15(13,14)20-12/h8-9,12H,4-7H2,1-3H3/t8-,9-,12+,14+,15-/m1/s1
InChIKeyHJOQFHWSSIOMCN-OJACKCGHSA-N
XLogP1.58
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione with MolForge

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CID 162938057
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CID 21631204
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CID 162987544
[(3aR,4S,6S,6aS,7R,8S,10aS)-6,8-diacetyloxy-3a,4-dimethyl-2-oxospiro[4,5,6,8,9,10-hexahydro-3H-benzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate
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CID 14018832

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione?
The IUPAC name of (1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione (CID 134917871) is (1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione.
What is the SMILES notation for (1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione?
The canonical SMILES for (1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione is CC1(C)CCC(=O)O[C@@]2(C)C[C@H]3OC(=O)C[C@H]3[C@@H]3O[C@]312.
What is the InChIKey of (1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione?
The InChIKey is HJOQFHWSSIOMCN-OJACKCGHSA-N. The full InChI is InChI=1S/C15H20O5/c1-13(2)5-4-10(16)19-14(3)7-9-8(6-11(17)18-9)12-15(13,14)20-12/h8-9,12H,4-7H2,1-3H3/t8-,9-,12+,14+,15-/m1/s1.
What are the key properties of (1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione?
(1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione has a molecular weight of 280.32 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,8R,10S)-10,15,15-trimethyl-2,7,11-trioxatetracyclo[8.5.0.01,3.04,8]pentadecane-6,12-dione is sourced from PubChem (CID 134917871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).