(2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene

C21H18O3 — CID 10734320

IUPAC(2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene
SMILESc1ccc([C@]23OCCCO[C@H](O2)c2cccc4cccc3c24)cc1
InChIInChI=1S/C21H18O3/c1-2-9-16(10-3-1)21-18-12-5-8-15-7-4-11-17(19(15)18)20(24-21)22-13-6-14-23-21/h1-5,7-12,20H,6,13-14H2/t20-,21+/m1/s1
InChIKeyKCKIMMRHEYVMIS-RTWAWAEBSA-N
MW318.37 g/mol
LogP4.51
Rot. Bonds1

About (2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene

(2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene (PubChem CID 10734320) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene.

Molecular Properties

Compound Name(2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene
PubChem CID10734320
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name(2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene
SMILESc1ccc([C@]23OCCCO[C@H](O2)c2cccc4cccc3c24)cc1
InChIInChI=1S/C21H18O3/c1-2-9-16(10-3-1)21-18-12-5-8-15-7-4-11-17(19(15)18)20(24-21)22-13-6-14-23-21/h1-5,7-12,20H,6,13-14H2/t20-,21+/m1/s1
InChIKeyKCKIMMRHEYVMIS-RTWAWAEBSA-N
XLogP4.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene?
The IUPAC name of (2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene (CID 10734320) is (2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene.
What is the SMILES notation for (2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene?
The canonical SMILES for (2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene is c1ccc([C@]23OCCCO[C@H](O2)c2cccc4cccc3c24)cc1.
What is the InChIKey of (2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene?
The InChIKey is KCKIMMRHEYVMIS-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H18O3/c1-2-9-16(10-3-1)21-18-12-5-8-15-7-4-11-17(19(15)18)20(24-21)22-13-6-14-23-21/h1-5,7-12,20H,6,13-14H2/t20-,21+/m1/s1.
What are the key properties of (2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene?
(2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene has a molecular weight of 318.37 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-2-phenyl-3,7,18-trioxatetracyclo[7.7.1.12,8.013,17]octadeca-1(16),9,11,13(17),14-pentaene is sourced from PubChem (CID 10734320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).