(1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one

C7H8O3 — CID 23727297

IUPAC(1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one
SMILESO=C1C[C@@H]2[C@H](O1)O[C@@H]1C[C@H]21
InChIInChI=1S/C7H8O3/c8-6-2-4-3-1-5(3)9-7(4)10-6/h3-5,7H,1-2H2/t3-,4+,5-,7+/m1/s1
InChIKeyNTAHNGIZYJYJQP-XGVWYHLMSA-N
MW140.14 g/mol
LogP0.29
Rot. Bonds

About (1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one

(1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one (PubChem CID 23727297) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one.

Molecular Properties

Compound Name(1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one
PubChem CID23727297
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one
SMILESO=C1C[C@@H]2[C@H](O1)O[C@@H]1C[C@H]21
InChIInChI=1S/C7H8O3/c8-6-2-4-3-1-5(3)9-7(4)10-6/h3-5,7H,1-2H2/t3-,4+,5-,7+/m1/s1
InChIKeyNTAHNGIZYJYJQP-XGVWYHLMSA-N
XLogP0.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R,3aR,6aR)-2,3-dimethyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 10964748
methyl 2-[(1R,3S,4S,5R)-3-methoxy-2-oxabicyclo[3.1.0]hexan-4-yl]acetate
CID 23727296

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one?
The IUPAC name of (1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one (CID 23727297) is (1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one.
What is the SMILES notation for (1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one?
The canonical SMILES for (1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one is O=C1C[C@@H]2[C@H](O1)O[C@@H]1C[C@H]21.
What is the InChIKey of (1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one?
The InChIKey is NTAHNGIZYJYJQP-XGVWYHLMSA-N. The full InChI is InChI=1S/C7H8O3/c8-6-2-4-3-1-5(3)9-7(4)10-6/h3-5,7H,1-2H2/t3-,4+,5-,7+/m1/s1.
What are the key properties of (1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one?
(1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one has a molecular weight of 140.14 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6S)-5,7-dioxatricyclo[4.3.0.02,4]nonan-8-one is sourced from PubChem (CID 23727297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).