(1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one

C9H10O3 — CID 10678634

IUPAC(1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one
SMILESO=C1C[C@H]2[C@@H]3O[C@@H]3[C@@H]3O[C@@H]3C[C@@H]12
InChIInChI=1S/C9H10O3/c10-5-1-4-3(5)2-6-8(11-6)9-7(4)12-9/h3-4,6-9H,1-2H2/t3-,4-,6-,7+,8-,9+/m1/s1
InChIKeyABLDSIXZBDXYAF-DTZILCLSSA-N
MW166.18 g/mol
LogP0.13
Rot. Bonds

About (1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one

(1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one (PubChem CID 10678634) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one.

Molecular Properties

Compound Name(1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one
PubChem CID10678634
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one
SMILESO=C1C[C@H]2[C@@H]3O[C@@H]3[C@@H]3O[C@@H]3C[C@@H]12
InChIInChI=1S/C9H10O3/c10-5-1-4-3(5)2-6-8(11-6)9-7(4)12-9/h3-4,6-9H,1-2H2/t3-,4-,6-,7+,8-,9+/m1/s1
InChIKeyABLDSIXZBDXYAF-DTZILCLSSA-N
XLogP0.13
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one with MolForge

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Related Compounds

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3-(5-oxo-8-oxatricyclo[4.2.1.03,7]nonan-2-yl)propyl 2-methylprop-2-enoate
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CID 58288598
(1R,8R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane
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CID 99721647
(1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 11471100
(1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 68649367
(1S,2S,4S,6S,7S,9S)-3,8,11-trioxatetracyclo[4.4.1.02,4.07,9]undecane
CID 162902554
(1R,2S,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-3-one
CID 130834071
(2R,6R)-tricyclo[5.2.1.02,6]decan-8-one
CID 91749107
methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 11355719

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one?
The IUPAC name of (1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one (CID 10678634) is (1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one.
What is the SMILES notation for (1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one?
The canonical SMILES for (1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one is O=C1C[C@H]2[C@@H]3O[C@@H]3[C@@H]3O[C@@H]3C[C@@H]12.
What is the InChIKey of (1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one?
The InChIKey is ABLDSIXZBDXYAF-DTZILCLSSA-N. The full InChI is InChI=1S/C9H10O3/c10-5-1-4-3(5)2-6-8(11-6)9-7(4)12-9/h3-4,6-9H,1-2H2/t3-,4-,6-,7+,8-,9+/m1/s1.
What are the key properties of (1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one?
(1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one has a molecular weight of 166.18 g/mol, XLogP of 0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,7R,9R)-3,6-dioxatetracyclo[7.2.0.02,4.05,7]undecan-10-one is sourced from PubChem (CID 10678634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).