(1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol

C26H26O5 — CID 15708619

IUPAC(1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESCO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@H]2O[C@@H]12
InChIInChI=1S/C26H26O5/c1-28-25-24-23(31-24)22(27)21(30-25)17-29-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-25,27H,17H2,1H3/t21-,22+,23-,24-,25+/m1/s1
InChIKeyHIROVQXDFZUQDS-VUXRACJTSA-N
MW418.49 g/mol
LogP3.49
Rot. Bonds7

About (1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol

(1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol (PubChem CID 15708619) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is (1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol.

Molecular Properties

Compound Name(1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol
PubChem CID15708619
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name(1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol
SMILESCO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@H]2O[C@@H]12
InChIInChI=1S/C26H26O5/c1-28-25-24-23(31-24)22(27)21(30-25)17-29-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-25,27H,17H2,1H3/t21-,22+,23-,24-,25+/m1/s1
InChIKeyHIROVQXDFZUQDS-VUXRACJTSA-N
XLogP3.49
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The IUPAC name of (1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol (CID 15708619) is (1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol.
What is the SMILES notation for (1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The canonical SMILES for (1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol is CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](O)[C@H]2O[C@@H]12.
What is the InChIKey of (1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
The InChIKey is HIROVQXDFZUQDS-VUXRACJTSA-N. The full InChI is InChI=1S/C26H26O5/c1-28-25-24-23(31-24)22(27)21(30-25)17-29-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-25,27H,17H2,1H3/t21-,22+,23-,24-,25+/m1/s1.
What are the key properties of (1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol?
(1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol has a molecular weight of 418.49 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S,6R)-2-methoxy-4-(trityloxymethyl)-3,7-dioxabicyclo[4.1.0]heptan-5-ol is sourced from PubChem (CID 15708619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).