(1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one

C23H20O3 — CID 51356878

IUPAC(1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one
SMILESO=C1[C@H]2[C@@H]3C[C@@H]4[C@H]2O[C@@]25[C@@H]4[C@@H]3[C@@]12[C@@H]1[C@H]2O[C@]3(c4ccccc4)[C@H]2[C@H]5C[C@H]13
InChIInChI=1S/C23H20O3/c24-20-13-9-6-10-15-14(9)21(20)16-11-7-12(23(15,21)26-18(10)13)17-19(16)25-22(11,17)8-4-2-1-3-5-8/h1-5,9-19H,6-7H2/t9-,10-,11+,12+,13-,14+,15-,16-,17-,18+,19+,21+,22-,23-/m0/s1
InChIKeyFYRFDAHMTRKRQE-TWMWEBAWSA-N
MW344.41 g/mol
LogP2.39
Rot. Bonds1

About (1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one

(1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one (PubChem CID 51356878) has the molecular formula C23H20O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one.

Molecular Properties

Compound Name(1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one
PubChem CID51356878
Molecular FormulaC23H20O3
Molecular Weight344.41 g/mol
Exact Mass344.14
IUPAC Name(1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one
SMILESO=C1[C@H]2[C@@H]3C[C@@H]4[C@H]2O[C@@]25[C@@H]4[C@@H]3[C@@]12[C@@H]1[C@H]2O[C@]3(c4ccccc4)[C@H]2[C@H]5C[C@H]13
InChIInChI=1S/C23H20O3/c24-20-13-9-6-10-15-14(9)21(20)16-11-7-12(23(15,21)26-18(10)13)17-19(16)25-22(11,17)8-4-2-1-3-5-8/h1-5,9-19H,6-7H2/t9-,10-,11+,12+,13-,14+,15-,16-,17-,18+,19+,21+,22-,23-/m0/s1
InChIKeyFYRFDAHMTRKRQE-TWMWEBAWSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one?
The IUPAC name of (1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one (CID 51356878) is (1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one.
What is the SMILES notation for (1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one?
The canonical SMILES for (1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one is O=C1[C@H]2[C@@H]3C[C@@H]4[C@H]2O[C@@]25[C@@H]4[C@@H]3[C@@]12[C@@H]1[C@H]2O[C@]3(c4ccccc4)[C@H]2[C@H]5C[C@H]13.
What is the InChIKey of (1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one?
The InChIKey is FYRFDAHMTRKRQE-TWMWEBAWSA-N. The full InChI is InChI=1S/C23H20O3/c24-20-13-9-6-10-15-14(9)21(20)16-11-7-12(23(15,21)26-18(10)13)17-19(16)25-22(11,17)8-4-2-1-3-5-8/h1-5,9-19H,6-7H2/t9-,10-,11+,12+,13-,14+,15-,16-,17-,18+,19+,21+,22-,23-/m0/s1.
What are the key properties of (1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one?
(1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one has a molecular weight of 344.41 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5S,6R,8R,9S,11R,12S,13R,15S,16R,17R)-5-phenyl-10,19-dioxanonacyclo[10.5.1.13,5.01,9.02,6.04,8.09,16.011,15.013,17]nonadecan-18-one is sourced from PubChem (CID 51356878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).