(1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one

C16H26O8 — CID 25099103

IUPAC(1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)C(=O)C[C@]1(O)COC(C)(C)O[C@@H]21
InChIInChI=1S/C16H26O8/c1-13(2)21-8-16(18)7-9(17)10-11(12(16)24-13)23-15(4,20-6)14(3,19-5)22-10/h10-12,18H,7-8H2,1-6H3/t10-,11+,12-,14+,15+,16-/m0/s1
InChIKeyUKRFWXQMXPIMBZ-RJUOPTFYSA-N
MW346.38 g/mol
LogP0.35
Rot. Bonds2

About (1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one

(1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one (PubChem CID 25099103) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is (1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one.

Molecular Properties

Compound Name(1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one
PubChem CID25099103
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name(1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one
SMILESCO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)C(=O)C[C@]1(O)COC(C)(C)O[C@@H]21
InChIInChI=1S/C16H26O8/c1-13(2)21-8-16(18)7-9(17)10-11(12(16)24-13)23-15(4,20-6)14(3,19-5)22-10/h10-12,18H,7-8H2,1-6H3/t10-,11+,12-,14+,15+,16-/m0/s1
InChIKeyUKRFWXQMXPIMBZ-RJUOPTFYSA-N
XLogP0.35
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one?
The IUPAC name of (1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one (CID 25099103) is (1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one.
What is the SMILES notation for (1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one?
The canonical SMILES for (1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one is CO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)C(=O)C[C@]1(O)COC(C)(C)O[C@@H]21.
What is the InChIKey of (1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one?
The InChIKey is UKRFWXQMXPIMBZ-RJUOPTFYSA-N. The full InChI is InChI=1S/C16H26O8/c1-13(2)21-8-16(18)7-9(17)10-11(12(16)24-13)23-15(4,20-6)14(3,19-5)22-10/h10-12,18H,7-8H2,1-6H3/t10-,11+,12-,14+,15+,16-/m0/s1.
What are the key properties of (1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one?
(1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one has a molecular weight of 346.38 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,10R,12R,13R)-7-hydroxy-12,13-dimethoxy-4,4,12,13-tetramethyl-3,5,11,14-tetraoxatricyclo[8.4.0.02,7]tetradecan-9-one is sourced from PubChem (CID 25099103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).