(1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol

C11H16O5 — CID 15966282

IUPAC(1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol
SMILESCO[C@]12C[C@]3(C)O[C@H]4O[C@]3(O)C[C@@H]1[C@@H]4CO2
InChIInChI=1S/C11H16O5/c1-9-5-10(13-2)7-3-11(9,12)16-8(15-9)6(7)4-14-10/h6-8,12H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11+/m0/s1
InChIKeyKCAAGBCFVTYDEV-HQPKYVJOSA-N
MW228.24 g/mol
LogP0.22
Rot. Bonds1

About (1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol

(1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol (PubChem CID 15966282) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol.

Molecular Properties

Compound Name(1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol
PubChem CID15966282
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol
SMILESCO[C@]12C[C@]3(C)O[C@H]4O[C@]3(O)C[C@@H]1[C@@H]4CO2
InChIInChI=1S/C11H16O5/c1-9-5-10(13-2)7-3-11(9,12)16-8(15-9)6(7)4-14-10/h6-8,12H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11+/m0/s1
InChIKeyKCAAGBCFVTYDEV-HQPKYVJOSA-N
XLogP0.22
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol?
The IUPAC name of (1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol (CID 15966282) is (1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol.
What is the SMILES notation for (1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol?
The canonical SMILES for (1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol is CO[C@]12C[C@]3(C)O[C@H]4O[C@]3(O)C[C@@H]1[C@@H]4CO2.
What is the InChIKey of (1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol?
The InChIKey is KCAAGBCFVTYDEV-HQPKYVJOSA-N. The full InChI is InChI=1S/C11H16O5/c1-9-5-10(13-2)7-3-11(9,12)16-8(15-9)6(7)4-14-10/h6-8,12H,3-5H2,1-2H3/t6-,7+,8-,9-,10-,11+/m0/s1.
What are the key properties of (1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol?
(1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol has a molecular weight of 228.24 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,8R,9R,11R)-5-methoxy-3-methyl-2,6,12-trioxatetracyclo[6.4.0.03,11.05,9]dodecan-11-ol is sourced from PubChem (CID 15966282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).