(1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

C15H18O7 — CID 154718149

IUPAC(1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione
SMILESCC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)CC213
InChIInChI=1S/C15H18O7/c1-12(2,3)15(19)4-7-13(5-8(16)20-7)10(18)22-11-14(13,15)6-9(17)21-11/h7,11,19H,4-6H2,1-3H3/t7-,11-,13-,14?,15+/m0/s1
InChIKeyTUDMVZPIKRLXKX-RNTSOJBZSA-N
MW310.30 g/mol
LogP0.29
Rot. Bonds

About (1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione

(1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione (PubChem CID 154718149) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is (1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione.

Molecular Properties

Compound Name(1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione
PubChem CID154718149
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name(1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione
SMILESCC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)CC213
InChIInChI=1S/C15H18O7/c1-12(2,3)15(19)4-7-13(5-8(16)20-7)10(18)22-11-14(13,15)6-9(17)21-11/h7,11,19H,4-6H2,1-3H3/t7-,11-,13-,14?,15+/m0/s1
InChIKeyTUDMVZPIKRLXKX-RNTSOJBZSA-N
XLogP0.29
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione?
The IUPAC name of (1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione (CID 154718149) is (1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione.
What is the SMILES notation for (1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione?
The canonical SMILES for (1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione is CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)CC213.
What is the InChIKey of (1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione?
The InChIKey is TUDMVZPIKRLXKX-RNTSOJBZSA-N. The full InChI is InChI=1S/C15H18O7/c1-12(2,3)15(19)4-7-13(5-8(16)20-7)10(18)22-11-14(13,15)6-9(17)21-11/h7,11,19H,4-6H2,1-3H3/t7-,11-,13-,14?,15+/m0/s1.
What are the key properties of (1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione?
(1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione has a molecular weight of 310.30 g/mol, XLogP of 0.29, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9R,11S)-9-tert-butyl-9-hydroxy-3,5,12-trioxatetracyclo[6.6.0.01,11.04,8]tetradecane-2,6,13-trione is sourced from PubChem (CID 154718149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).