(1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione

C15H18O6 — CID 11415167

IUPAC(1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione
SMILESC[C@@]12COC(=O)[C@]1(C)[C@H](O)[C@@]13CC(=O)O[C@@]21C[C@@H]1O[C@@]13C
InChIInChI=1S/C15H18O6/c1-11-6-19-10(18)12(11,2)9(17)14-5-8(16)21-15(11,14)4-7-13(14,3)20-7/h7,9,17H,4-6H2,1-3H3/t7-,9-,11+,12-,13-,14+,15-/m0/s1
InChIKeyKJYHZCFLCCVOJO-KKYMBWLCSA-N
MW294.30 g/mol
LogP0.16
Rot. Bonds

About (1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione

(1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione (PubChem CID 11415167) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is (1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione
PubChem CID11415167
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name(1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione
SMILESC[C@@]12COC(=O)[C@]1(C)[C@H](O)[C@@]13CC(=O)O[C@@]21C[C@@H]1O[C@@]13C
InChIInChI=1S/C15H18O6/c1-11-6-19-10(18)12(11,2)9(17)14-5-8(16)21-15(11,14)4-7-13(14,3)20-7/h7,9,17H,4-6H2,1-3H3/t7-,9-,11+,12-,13-,14+,15-/m0/s1
InChIKeyKJYHZCFLCCVOJO-KKYMBWLCSA-N
XLogP0.16
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione?
The IUPAC name of (1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione (CID 11415167) is (1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione.
What is the SMILES notation for (1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione?
The canonical SMILES for (1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione is C[C@@]12COC(=O)[C@]1(C)[C@H](O)[C@@]13CC(=O)O[C@@]21C[C@@H]1O[C@@]13C.
What is the InChIKey of (1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione?
The InChIKey is KJYHZCFLCCVOJO-KKYMBWLCSA-N. The full InChI is InChI=1S/C15H18O6/c1-11-6-19-10(18)12(11,2)9(17)14-5-8(16)21-15(11,14)4-7-13(14,3)20-7/h7,9,17H,4-6H2,1-3H3/t7-,9-,11+,12-,13-,14+,15-/m0/s1.
What are the key properties of (1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione?
(1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione has a molecular weight of 294.30 g/mol, XLogP of 0.16, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,8S,9R,11S)-7-hydroxy-2,6,9-trimethyl-4,10,13-trioxapentacyclo[6.4.3.01,8.02,6.09,11]pentadecane-5,14-dione is sourced from PubChem (CID 11415167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).