(1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane

C10H16O4 — CID 11790205

IUPAC(1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane
SMILESCOC[C@@H]1[C@H](COC)[C@@H]2O[C@H]1[C@H]1O[C@H]12
InChIInChI=1S/C10H16O4/c1-11-3-5-6(4-12-2)8-10-9(14-10)7(5)13-8/h5-10H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,10+
InChIKeyKPBNGWNKNFNDRO-VNQPEFDQSA-N
MW200.23 g/mol
LogP0.06
Rot. Bonds4

About (1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane

(1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane (PubChem CID 11790205) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane.

Molecular Properties

Compound Name(1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane
PubChem CID11790205
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane
SMILESCOC[C@@H]1[C@H](COC)[C@@H]2O[C@H]1[C@H]1O[C@H]12
InChIInChI=1S/C10H16O4/c1-11-3-5-6(4-12-2)8-10-9(14-10)7(5)13-8/h5-10H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,10+
InChIKeyKPBNGWNKNFNDRO-VNQPEFDQSA-N
XLogP0.06
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane?
The IUPAC name of (1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane (CID 11790205) is (1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane.
What is the SMILES notation for (1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane?
The canonical SMILES for (1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane is COC[C@@H]1[C@H](COC)[C@@H]2O[C@H]1[C@H]1O[C@H]12.
What is the InChIKey of (1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane?
The InChIKey is KPBNGWNKNFNDRO-VNQPEFDQSA-N. The full InChI is InChI=1S/C10H16O4/c1-11-3-5-6(4-12-2)8-10-9(14-10)7(5)13-8/h5-10H,3-4H2,1-2H3/t5-,6+,7-,8+,9-,10+.
What are the key properties of (1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane?
(1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane has a molecular weight of 200.23 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,6R,7S)-6,7-bis(methoxymethyl)-3,8-dioxatricyclo[3.2.1.02,4]octane is sourced from PubChem (CID 11790205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).