(1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane

C27H28O5 — CID 67930773

IUPAC(1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
SMILESc1ccc(CO[C@H]2CC(OCc3ccccc3)(OCc3ccccc3)[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C27H28O5/c1-4-10-21(11-5-1)17-28-24-16-27(26-29-20-25(24)32-26,30-18-22-12-6-2-7-13-22)31-19-23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/t24-,25+,26+/m0/s1
InChIKeyHDYYEMUNVGIZNW-JIMJEQGWSA-N
MW432.52 g/mol
LogP4.85
Rot. Bonds9

About (1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane

(1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 67930773) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
PubChem CID67930773
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name(1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
SMILESc1ccc(CO[C@H]2CC(OCc3ccccc3)(OCc3ccccc3)[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C27H28O5/c1-4-10-21(11-5-1)17-28-24-16-27(26-29-20-25(24)32-26,30-18-22-12-6-2-7-13-22)31-19-23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/t24-,25+,26+/m0/s1
InChIKeyHDYYEMUNVGIZNW-JIMJEQGWSA-N
XLogP4.85
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,4R,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-4-amine
CID 67930816
4-methoxy-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 14850336
(3R,4R)-3-iodo-4-phenylmethoxyoxolane
CID 165354577
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
(1R,2S,3S,4R,5R)-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 12905001
(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037
(1S,2S,4S,6S)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 170910139
(3aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 156643609
(1S,2R,3S,4R,5R)-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane-2,4-diol
CID 99123038
(2R,3R,4S)-3,4-bis(phenylmethoxy)oxolane-2-carbaldehyde
CID 25208780
(1S,2S,5R)-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]oct-3-ene
CID 46702922

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane (CID 67930773) is (1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane is c1ccc(CO[C@H]2CC(OCc3ccccc3)(OCc3ccccc3)[C@@H]3OC[C@H]2O3)cc1.
What is the InChIKey of (1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is HDYYEMUNVGIZNW-JIMJEQGWSA-N. The full InChI is InChI=1S/C27H28O5/c1-4-10-21(11-5-1)17-28-24-16-27(26-29-20-25(24)32-26,30-18-22-12-6-2-7-13-22)31-19-23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/t24-,25+,26+/m0/s1.
What are the key properties of (1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 432.52 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-2,4,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 67930773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).