(3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane

C32H28O2 — CID 138983352

IUPAC(3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane
SMILESC=C1OC2(c3ccc(-c4ccccc4)cc3)C[C@H](C)CC1(c1ccc(-c3ccccc3)cc1)O2
InChIInChI=1S/C32H28O2/c1-23-21-31(29-17-13-27(14-18-29)25-9-5-3-6-10-25)24(2)33-32(22-23,34-31)30-19-15-28(16-20-30)26-11-7-4-8-12-26/h3-20,23H,2,21-22H2,1H3/t23-,31?,32?/m1/s1
InChIKeyLSAOYOZAIPYUBH-SMNIPIQQSA-N
MW444.57 g/mol
LogP8.06
Rot. Bonds4

About (3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane

(3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 138983352) has the molecular formula C32H28O2 and a molecular weight of 444.57 g/mol. Its IUPAC name is (3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane
PubChem CID138983352
Molecular FormulaC32H28O2
Molecular Weight444.57 g/mol
Exact Mass444.21
IUPAC Name(3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane
SMILESC=C1OC2(c3ccc(-c4ccccc4)cc3)C[C@H](C)CC1(c1ccc(-c3ccccc3)cc1)O2
InChIInChI=1S/C32H28O2/c1-23-21-31(29-17-13-27(14-18-29)25-9-5-3-6-10-25)24(2)33-32(22-23,34-31)30-19-15-28(16-20-30)26-11-7-4-8-12-26/h3-20,23H,2,21-22H2,1H3/t23-,31?,32?/m1/s1
InChIKeyLSAOYOZAIPYUBH-SMNIPIQQSA-N
XLogP8.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane (CID 138983352) is (3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane is C=C1OC2(c3ccc(-c4ccccc4)cc3)C[C@H](C)CC1(c1ccc(-c3ccccc3)cc1)O2.
What is the InChIKey of (3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is LSAOYOZAIPYUBH-SMNIPIQQSA-N. The full InChI is InChI=1S/C32H28O2/c1-23-21-31(29-17-13-27(14-18-29)25-9-5-3-6-10-25)24(2)33-32(22-23,34-31)30-19-15-28(16-20-30)26-11-7-4-8-12-26/h3-20,23H,2,21-22H2,1H3/t23-,31?,32?/m1/s1.
What are the key properties of (3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane?
(3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 444.57 g/mol, XLogP of 8.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-7-methylidene-1,5-bis(4-phenylphenyl)-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 138983352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).