(1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one

C9H10O4 — CID 10773764

IUPAC(1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one
SMILESO=C1O[C@H]2O[C@H]3OC[C@@H]4[C@H]3[C@H]2C[C@H]14
InChIInChI=1S/C9H10O4/c10-7-3-1-4-6-5(3)2-11-9(6)13-8(4)12-7/h3-6,8-9H,1-2H2/t3-,4+,5-,6+,8-,9+/m0/s1
InChIKeyRVRADMKYELNMFJ-DTNLKZPCSA-N
MW182.17 g/mol
LogP0.12
Rot. Bonds

About (1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one

(1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one (PubChem CID 10773764) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one.

Molecular Properties

Compound Name(1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one
PubChem CID10773764
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one
SMILESO=C1O[C@H]2O[C@H]3OC[C@@H]4[C@H]3[C@H]2C[C@H]14
InChIInChI=1S/C9H10O4/c10-7-3-1-4-6-5(3)2-11-9(6)13-8(4)12-7/h3-6,8-9H,1-2H2/t3-,4+,5-,6+,8-,9+/m0/s1
InChIKeyRVRADMKYELNMFJ-DTNLKZPCSA-N
XLogP0.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one?
The IUPAC name of (1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one (CID 10773764) is (1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one.
What is the SMILES notation for (1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one?
The canonical SMILES for (1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one is O=C1O[C@H]2O[C@H]3OC[C@@H]4[C@H]3[C@H]2C[C@H]14.
What is the InChIKey of (1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one?
The InChIKey is RVRADMKYELNMFJ-DTNLKZPCSA-N. The full InChI is InChI=1S/C9H10O4/c10-7-3-1-4-6-5(3)2-11-9(6)13-8(4)12-7/h3-6,8-9H,1-2H2/t3-,4+,5-,6+,8-,9+/m0/s1.
What are the key properties of (1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one?
(1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one has a molecular weight of 182.17 g/mol, XLogP of 0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6R,8R,11S)-5,7,9-trioxatetracyclo[6.4.0.02,6.03,11]dodecan-10-one is sourced from PubChem (CID 10773764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).