(1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane

C25H22O2 — CID 71725837

IUPAC(1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane
SMILESC=C1O[C@@]2(c3ccccc3)C[C@H](c3ccccc3)C[C@]1(c1ccccc1)O2
InChIInChI=1S/C25H22O2/c1-19-24(22-13-7-3-8-14-22)17-21(20-11-5-2-6-12-20)18-25(26-19,27-24)23-15-9-4-10-16-23/h2-16,21H,1,17-18H2/t21-,24+,25+/m1/s1
InChIKeyLBTCRIPGHOINDO-ZODMCCGTSA-N
MW354.45 g/mol
LogP5.87
Rot. Bonds3

About (1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane

(1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 71725837) has the molecular formula C25H22O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane
PubChem CID71725837
Molecular FormulaC25H22O2
Molecular Weight354.45 g/mol
Exact Mass354.16
IUPAC Name(1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane
SMILESC=C1O[C@@]2(c3ccccc3)C[C@H](c3ccccc3)C[C@]1(c1ccccc1)O2
InChIInChI=1S/C25H22O2/c1-19-24(22-13-7-3-8-14-22)17-21(20-11-5-2-6-12-20)18-25(26-19,27-24)23-15-9-4-10-16-23/h2-16,21H,1,17-18H2/t21-,24+,25+/m1/s1
InChIKeyLBTCRIPGHOINDO-ZODMCCGTSA-N
XLogP5.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane (CID 71725837) is (1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane is C=C1O[C@@]2(c3ccccc3)C[C@H](c3ccccc3)C[C@]1(c1ccccc1)O2.
What is the InChIKey of (1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is LBTCRIPGHOINDO-ZODMCCGTSA-N. The full InChI is InChI=1S/C25H22O2/c1-19-24(22-13-7-3-8-14-22)17-21(20-11-5-2-6-12-20)18-25(26-19,27-24)23-15-9-4-10-16-23/h2-16,21H,1,17-18H2/t21-,24+,25+/m1/s1.
What are the key properties of (1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane?
(1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 354.45 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S)-7-methylidene-1,3,5-triphenyl-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 71725837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).