(1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane

C8H12O2 — CID 98095280

IUPAC(1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane
SMILESC[C@]12C[C@H]3O[C@@H]3C[C@]1(C)O2
InChIInChI=1S/C8H12O2/c1-7-3-5-6(9-5)4-8(7,2)10-7/h5-6H,3-4H2,1-2H3/t5-,6-,7+,8+/m1/s1
InChIKeyGNAFJQHZOSIZMI-NGJRWZKOSA-N
MW140.18 g/mol
LogP1.10
Rot. Bonds

About (1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane

(1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane (PubChem CID 98095280) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane.

Molecular Properties

Compound Name(1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane
PubChem CID98095280
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane
SMILESC[C@]12C[C@H]3O[C@@H]3C[C@]1(C)O2
InChIInChI=1S/C8H12O2/c1-7-3-5-6(9-5)4-8(7,2)10-7/h5-6H,3-4H2,1-2H3/t5-,6-,7+,8+/m1/s1
InChIKeyGNAFJQHZOSIZMI-NGJRWZKOSA-N
XLogP1.10
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane with MolForge

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Related Compounds

(1R,3R,4S,6S)-3,4-dibromo-1,6-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 124922220
(1S,6S)-3,3-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 98113382
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460
3,4-dimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 154329896
3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 146049054
(1S,7R)-4,4-dimethyl-3,5,8-trioxabicyclo[5.1.0]octane
CID 11029957
4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane]
CID 139927652
1,5-dimethyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 45120452
dimethyl 6-oxabicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 14970965
(1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane
CID 10774046
9,9-dimethyl-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroxanthene
CID 90260929
(1S,3S,4R,5S,7S,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dioxatricyclo[3.3.1.13,7]decane-1,3-diol
CID 139060551

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane?
The IUPAC name of (1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane (CID 98095280) is (1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane.
What is the SMILES notation for (1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane?
The canonical SMILES for (1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane is C[C@]12C[C@H]3O[C@@H]3C[C@]1(C)O2.
What is the InChIKey of (1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane?
The InChIKey is GNAFJQHZOSIZMI-NGJRWZKOSA-N. The full InChI is InChI=1S/C8H12O2/c1-7-3-5-6(9-5)4-8(7,2)10-7/h5-6H,3-4H2,1-2H3/t5-,6-,7+,8+/m1/s1.
What are the key properties of (1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane?
(1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane has a molecular weight of 140.18 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane is sourced from PubChem (CID 98095280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).