(1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene

C22H22O2 — CID 102526182

IUPAC(1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene
SMILESc1ccc([C@H]2OC[C@]34C[C@@H]5CCC[C@@]5(O3)c3ccccc3[C@H]24)cc1
InChIInChI=1S/C22H22O2/c1-2-7-15(8-3-1)20-19-17-10-4-5-11-18(17)22-12-6-9-16(22)13-21(19,24-22)14-23-20/h1-5,7-8,10-11,16,19-20H,6,9,12-14H2/t16-,19+,20+,21-,22-/m0/s1
InChIKeyWPBJEYDKNFLERB-NKRQLCBBSA-N
MW318.42 g/mol
LogP4.71
Rot. Bonds1

About (1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene

(1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene (PubChem CID 102526182) has the molecular formula C22H22O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene
PubChem CID102526182
Molecular FormulaC22H22O2
Molecular Weight318.42 g/mol
Exact Mass318.16
IUPAC Name(1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene
SMILESc1ccc([C@H]2OC[C@]34C[C@@H]5CCC[C@@]5(O3)c3ccccc3[C@H]24)cc1
InChIInChI=1S/C22H22O2/c1-2-7-15(8-3-1)20-19-17-10-4-5-11-18(17)22-12-6-9-16(22)13-21(19,24-22)14-23-20/h1-5,7-8,10-11,16,19-20H,6,9,12-14H2/t16-,19+,20+,21-,22-/m0/s1
InChIKeyWPBJEYDKNFLERB-NKRQLCBBSA-N
XLogP4.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene?
The IUPAC name of (1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene (CID 102526182) is (1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene.
What is the SMILES notation for (1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene?
The canonical SMILES for (1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene is c1ccc([C@H]2OC[C@]34C[C@@H]5CCC[C@@]5(O3)c3ccccc3[C@H]24)cc1.
What is the InChIKey of (1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene?
The InChIKey is WPBJEYDKNFLERB-NKRQLCBBSA-N. The full InChI is InChI=1S/C22H22O2/c1-2-7-15(8-3-1)20-19-17-10-4-5-11-18(17)22-12-6-9-16(22)13-21(19,24-22)14-23-20/h1-5,7-8,10-11,16,19-20H,6,9,12-14H2/t16-,19+,20+,21-,22-/m0/s1.
What are the key properties of (1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene?
(1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene has a molecular weight of 318.42 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,12R,14S)-9-phenyl-10,18-dioxapentacyclo[10.5.1.01,14.02,7.08,12]octadeca-2,4,6-triene is sourced from PubChem (CID 102526182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).