(1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene

C10H16O2 — CID 11400999

IUPAC(1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene
SMILESCC1=CC[C@H]2C[C@H](C)O[C@]1(C)O2
InChIInChI=1S/C10H16O2/c1-7-4-5-9-6-8(2)11-10(7,3)12-9/h4,8-9H,5-6H2,1-3H3/t8-,9-,10+/m0/s1
InChIKeyXHIVCFXYHOGTHG-LPEHRKFASA-N
MW168.24 g/mol
LogP2.25
Rot. Bonds

About (1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene

(1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene (PubChem CID 11400999) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene.

Molecular Properties

Compound Name(1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene
PubChem CID11400999
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene
SMILESCC1=CC[C@H]2C[C@H](C)O[C@]1(C)O2
InChIInChI=1S/C10H16O2/c1-7-4-5-9-6-8(2)11-10(7,3)12-9/h4,8-9H,5-6H2,1-3H3/t8-,9-,10+/m0/s1
InChIKeyXHIVCFXYHOGTHG-LPEHRKFASA-N
XLogP2.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene?
The IUPAC name of (1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene (CID 11400999) is (1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene.
What is the SMILES notation for (1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene?
The canonical SMILES for (1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene is CC1=CC[C@H]2C[C@H](C)O[C@]1(C)O2.
What is the InChIKey of (1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene?
The InChIKey is XHIVCFXYHOGTHG-LPEHRKFASA-N. The full InChI is InChI=1S/C10H16O2/c1-7-4-5-9-6-8(2)11-10(7,3)12-9/h4,8-9H,5-6H2,1-3H3/t8-,9-,10+/m0/s1.
What are the key properties of (1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene?
(1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene has a molecular weight of 168.24 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-ene is sourced from PubChem (CID 11400999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).