(1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one

C11H16O5 — CID 146346313

IUPAC(1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one
SMILESCOC1O[C@@H]2C(=O)CC[C@@]23OC(C)(C)O[C@@H]13
InChIInChI=1S/C11H16O5/c1-10(2)15-8-9(13-3)14-7-6(12)4-5-11(7,8)16-10/h7-9H,4-5H2,1-3H3/t7-,8+,9?,11-/m1/s1
InChIKeyAAFJDNODSZATMQ-GQEBFOJWSA-N
MW228.24 g/mol
LogP0.61
Rot. Bonds1

About (1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one

(1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one (PubChem CID 146346313) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one.

Molecular Properties

Compound Name(1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one
PubChem CID146346313
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one
SMILESCOC1O[C@@H]2C(=O)CC[C@@]23OC(C)(C)O[C@@H]13
InChIInChI=1S/C11H16O5/c1-10(2)15-8-9(13-3)14-7-6(12)4-5-11(7,8)16-10/h7-9H,4-5H2,1-3H3/t7-,8+,9?,11-/m1/s1
InChIKeyAAFJDNODSZATMQ-GQEBFOJWSA-N
XLogP0.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The IUPAC name of (1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one (CID 146346313) is (1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one.
What is the SMILES notation for (1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The canonical SMILES for (1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one is COC1O[C@@H]2C(=O)CC[C@@]23OC(C)(C)O[C@@H]13.
What is the InChIKey of (1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one?
The InChIKey is AAFJDNODSZATMQ-GQEBFOJWSA-N. The full InChI is InChI=1S/C11H16O5/c1-10(2)15-8-9(13-3)14-7-6(12)4-5-11(7,8)16-10/h7-9H,4-5H2,1-3H3/t7-,8+,9?,11-/m1/s1.
What are the key properties of (1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one?
(1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one has a molecular weight of 228.24 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8S)-6-methoxy-3,3-dimethyl-2,4,7-trioxatricyclo[6.3.0.01,5]undecan-9-one is sourced from PubChem (CID 146346313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).