(1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol

C11H18O6 — CID 14486934

IUPAC(1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol
SMILESCO[C@@H]1C[C@H]2[C@H](O)[C@@H]3O[C@]3(CO)[C@H]2[C@@H](OC)O1
InChIInChI=1S/C11H18O6/c1-14-6-3-5-7(10(15-2)16-6)11(4-12)9(17-11)8(5)13/h5-10,12-13H,3-4H2,1-2H3/t5-,6+,7-,8+,9+,10+,11-/m1/s1
InChIKeyBVYJKUKAFKCKMT-GYQMHZIISA-N
MW246.26 g/mol
LogP-0.91
Rot. Bonds3

About (1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol

(1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol (PubChem CID 14486934) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is (1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol.

Molecular Properties

Compound Name(1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol
PubChem CID14486934
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name(1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol
SMILESCO[C@@H]1C[C@H]2[C@H](O)[C@@H]3O[C@]3(CO)[C@H]2[C@@H](OC)O1
InChIInChI=1S/C11H18O6/c1-14-6-3-5-7(10(15-2)16-6)11(4-12)9(17-11)8(5)13/h5-10,12-13H,3-4H2,1-2H3/t5-,6+,7-,8+,9+,10+,11-/m1/s1
InChIKeyBVYJKUKAFKCKMT-GYQMHZIISA-N
XLogP-0.91
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol?
The IUPAC name of (1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol (CID 14486934) is (1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol.
What is the SMILES notation for (1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol?
The canonical SMILES for (1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol is CO[C@@H]1C[C@H]2[C@H](O)[C@@H]3O[C@]3(CO)[C@H]2[C@@H](OC)O1.
What is the InChIKey of (1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol?
The InChIKey is BVYJKUKAFKCKMT-GYQMHZIISA-N. The full InChI is InChI=1S/C11H18O6/c1-14-6-3-5-7(10(15-2)16-6)11(4-12)9(17-11)8(5)13/h5-10,12-13H,3-4H2,1-2H3/t5-,6+,7-,8+,9+,10+,11-/m1/s1.
What are the key properties of (1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol?
(1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol has a molecular weight of 246.26 g/mol, XLogP of -0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,6R,8S,10S)-2-(hydroxymethyl)-8,10-dimethoxy-3,9-dioxatricyclo[4.4.0.02,4]decan-5-ol is sourced from PubChem (CID 14486934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).