(1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one

C11H16O5 — CID 11770210

IUPAC(1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one
SMILESCOC1(OC)C[C@@]23COC[C@@H]2C[C@H](O3)C1=O
InChIInChI=1S/C11H16O5/c1-13-11(14-2)5-10-6-15-4-7(10)3-8(16-10)9(11)12/h7-8H,3-6H2,1-2H3/t7-,8-,10+/m0/s1
InChIKeyAWHIUUHZGVKWDS-OYNCUSHFSA-N
MW228.24 g/mol
LogP0.12
Rot. Bonds2

About (1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one

(1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one (PubChem CID 11770210) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one.

Molecular Properties

Compound Name(1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one
PubChem CID11770210
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one
SMILESCOC1(OC)C[C@@]23COC[C@@H]2C[C@H](O3)C1=O
InChIInChI=1S/C11H16O5/c1-13-11(14-2)5-10-6-15-4-7(10)3-8(16-10)9(11)12/h7-8H,3-6H2,1-2H3/t7-,8-,10+/m0/s1
InChIKeyAWHIUUHZGVKWDS-OYNCUSHFSA-N
XLogP0.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4R,7S,8R,10R,12S)-2,7,12-trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one
CID 11311639
(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one
CID 10900797
(1S,2S,6S,7S,10R)-2,4,4,7,10-pentamethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-8-one
CID 11053768
(1S,7S)-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one
CID 12177517
(1R,2R,6R,8R)-1,4,4-trimethyl-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridecan-11-one
CID 15545582
(1S,5S,7S)-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one
CID 21576836
2,7,12-Trimethyl-5,11,15-trioxatetracyclo[10.2.1.01,10.04,8]pentadecan-6-one
CID 72796567
3,11-Dioxatricyclo[5.3.1.01,5]undecan-8-one
CID 73802763
(2R,6S,10S,13R)-4,4,11,11-tetramethyl-3,5,12,16-tetraoxatetracyclo[8.6.0.01,13.02,6]hexadecane-7,15-dione
CID 177409496

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one?
The IUPAC name of (1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one (CID 11770210) is (1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one.
What is the SMILES notation for (1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one?
The canonical SMILES for (1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one is COC1(OC)C[C@@]23COC[C@@H]2C[C@H](O3)C1=O.
What is the InChIKey of (1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one?
The InChIKey is AWHIUUHZGVKWDS-OYNCUSHFSA-N. The full InChI is InChI=1S/C11H16O5/c1-13-11(14-2)5-10-6-15-4-7(10)3-8(16-10)9(11)12/h7-8H,3-6H2,1-2H3/t7-,8-,10+/m0/s1.
What are the key properties of (1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one?
(1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one has a molecular weight of 228.24 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-9,9-dimethoxy-3,11-dioxatricyclo[5.3.1.01,5]undecan-8-one is sourced from PubChem (CID 11770210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).