(1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one

C9H12O3 — CID 102096415

IUPAC(1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one
SMILESC[C@@]12CCC3C[C@@H](O1)[C@H]3C(=O)O2
InChIInChI=1S/C9H12O3/c1-9-3-2-5-4-6(11-9)7(5)8(10)12-9/h5-7H,2-4H2,1H3/t5?,6-,7+,9-/m1/s1
InChIKeyQDNWIMJTYQERIB-YVPPNDTHSA-N
MW168.19 g/mol
LogP1.07
Rot. Bonds

About (1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one

(1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one (PubChem CID 102096415) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one.

Molecular Properties

Compound Name(1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one
PubChem CID102096415
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one
SMILESC[C@@]12CCC3C[C@@H](O1)[C@H]3C(=O)O2
InChIInChI=1S/C9H12O3/c1-9-3-2-5-4-6(11-9)7(5)8(10)12-9/h5-7H,2-4H2,1H3/t5?,6-,7+,9-/m1/s1
InChIKeyQDNWIMJTYQERIB-YVPPNDTHSA-N
XLogP1.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one?
The IUPAC name of (1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one (CID 102096415) is (1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one.
What is the SMILES notation for (1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one?
The canonical SMILES for (1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one is C[C@@]12CCC3C[C@@H](O1)[C@H]3C(=O)O2.
What is the InChIKey of (1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one?
The InChIKey is QDNWIMJTYQERIB-YVPPNDTHSA-N. The full InChI is InChI=1S/C9H12O3/c1-9-3-2-5-4-6(11-9)7(5)8(10)12-9/h5-7H,2-4H2,1H3/t5?,6-,7+,9-/m1/s1.
What are the key properties of (1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one?
(1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one has a molecular weight of 168.19 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one is sourced from PubChem (CID 102096415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).