(1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione

C15H20O6 — CID 10891770

IUPAC(1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione
SMILESC[C@@H]1COC(=O)[C@H]2O[C@@]3(C)O[C@H]4C[C@]3([C@@H]12)[C@@H](O)C(=O)[C@H]4C
InChIInChI=1S/C15H20O6/c1-6-5-19-13(18)11-9(6)15-4-8(20-14(15,3)21-11)7(2)10(16)12(15)17/h6-9,11-12,17H,4-5H2,1-3H3/t6-,7+,8+,9+,11+,12+,14-,15+/m1/s1
InChIKeyHQXFOQULVCDQQO-LXVFBTDTSA-N
MW296.32 g/mol
LogP0.27
Rot. Bonds

About (1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione

(1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione (PubChem CID 10891770) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione.

Molecular Properties

Compound Name(1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione
PubChem CID10891770
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione
SMILESC[C@@H]1COC(=O)[C@H]2O[C@@]3(C)O[C@H]4C[C@]3([C@@H]12)[C@@H](O)C(=O)[C@H]4C
InChIInChI=1S/C15H20O6/c1-6-5-19-13(18)11-9(6)15-4-8(20-14(15,3)21-11)7(2)10(16)12(15)17/h6-9,11-12,17H,4-5H2,1-3H3/t6-,7+,8+,9+,11+,12+,14-,15+/m1/s1
InChIKeyHQXFOQULVCDQQO-LXVFBTDTSA-N
XLogP0.27
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione?
The IUPAC name of (1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione (CID 10891770) is (1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione.
What is the SMILES notation for (1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione?
The canonical SMILES for (1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione is C[C@@H]1COC(=O)[C@H]2O[C@@]3(C)O[C@H]4C[C@]3([C@@H]12)[C@@H](O)C(=O)[C@H]4C.
What is the InChIKey of (1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione?
The InChIKey is HQXFOQULVCDQQO-LXVFBTDTSA-N. The full InChI is InChI=1S/C15H20O6/c1-6-5-19-13(18)11-9(6)15-4-8(20-14(15,3)21-11)7(2)10(16)12(15)17/h6-9,11-12,17H,4-5H2,1-3H3/t6-,7+,8+,9+,11+,12+,14-,15+/m1/s1.
What are the key properties of (1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione?
(1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione has a molecular weight of 296.32 g/mol, XLogP of 0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,7S,9R,11S,12S,14R)-14-hydroxy-3,9,12-trimethyl-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadecane-6,13-dione is sourced from PubChem (CID 10891770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).