(1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

C8H10O3 — CID 68649367

IUPAC(1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESC[C@@H]1C2OC(=O)C3C[C@@H]1OC32
InChIInChI=1S/C8H10O3/c1-3-5-2-4-7(10-5)6(3)11-8(4)9/h3-7H,2H2,1H3/t3-,4?,5-,6?,7?/m0/s1
InChIKeyRRYKHSSMDJIMTA-SDRIHNBNSA-N
MW154.16 g/mol
LogP0.34
Rot. Bonds

About (1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

(1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 68649367) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID68649367
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESC[C@@H]1C2OC(=O)C3C[C@@H]1OC32
InChIInChI=1S/C8H10O3/c1-3-5-2-4-7(10-5)6(3)11-8(4)9/h3-7H,2H2,1H3/t3-,4?,5-,6?,7?/m0/s1
InChIKeyRRYKHSSMDJIMTA-SDRIHNBNSA-N
XLogP0.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (CID 68649367) is (1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is C[C@@H]1C2OC(=O)C3C[C@@H]1OC32.
What is the InChIKey of (1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is RRYKHSSMDJIMTA-SDRIHNBNSA-N. The full InChI is InChI=1S/C8H10O3/c1-3-5-2-4-7(10-5)6(3)11-8(4)9/h3-7H,2H2,1H3/t3-,4?,5-,6?,7?/m0/s1.
What are the key properties of (1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
(1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 154.16 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 68649367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).