(11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one

C21H15ClO4 — CID 102287347

IUPAC(11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one
SMILESO=c1c2c(oc3ccc(Cl)cc13)[C@@H]1C=CO[C@@H]1[C@@H](Cc1ccccc1)O2
InChIInChI=1S/C21H15ClO4/c22-13-6-7-16-15(11-13)18(23)21-20(25-16)14-8-9-24-19(14)17(26-21)10-12-4-2-1-3-5-12/h1-9,11,14,17,19H,10H2/t14-,17-,19+/m1/s1
InChIKeySVCNYKNPADMXFH-BJZITVGISA-N
MW366.80 g/mol
LogP4.45
Rot. Bonds2

About (11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one

(11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one (PubChem CID 102287347) has the molecular formula C21H15ClO4 and a molecular weight of 366.80 g/mol. Its IUPAC name is (11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one.

Molecular Properties

Compound Name(11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one
PubChem CID102287347
Molecular FormulaC21H15ClO4
Molecular Weight366.80 g/mol
Exact Mass366.07
IUPAC Name(11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one
SMILESO=c1c2c(oc3ccc(Cl)cc13)[C@@H]1C=CO[C@@H]1[C@@H](Cc1ccccc1)O2
InChIInChI=1S/C21H15ClO4/c22-13-6-7-16-15(11-13)18(23)21-20(25-16)14-8-9-24-19(14)17(26-21)10-12-4-2-1-3-5-12/h1-9,11,14,17,19H,10H2/t14-,17-,19+/m1/s1
InChIKeySVCNYKNPADMXFH-BJZITVGISA-N
XLogP4.45
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one with MolForge

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Related Compounds

(11R,15S,16R)-5-chloro-16-methyl-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one
CID 102287339
(11R,12R,13S,14R)-5-chloro-2-oxo-14-phenyl-9,15-dioxatetracyclo[8.5.0.03,8.011,13]pentadeca-1(10),3(8),4,6-tetraene-12-carbaldehyde
CID 10338121
(2S,3R)-8-chloro-2,3-diphenyl-3,4-dihydro-2H-pyrano[3,2-b]chromen-10-one
CID 177450513
2,3-dibenzoyl-7-chloroxanthen-9-one
CID 10646706
7-chloro-1-(4-methylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4309891
2-benzyl-7-chloro-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810217
7-chloro-1-(4-hydroxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706688
6-chloro-2-(furan-3-yl)-3-phenylmethoxychromen-4-one
CID 102287336
6-chloro-2-(5-methylfuran-2-yl)-3-phenylmethoxychromen-4-one
CID 10406627
5-chloro-16-methyl-9,17-dioxa-12-thiatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,11(15),13-hexaen-2-one
CID 10566460
7-chloro-1,2-diphenylchromeno[3,2-b]pyrrol-9-one
CID 15402191
(1S)-7-chloro-2-(2-hydroxyethyl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40606586

Frequently Asked Questions

What is the IUPAC name of (11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one?
The IUPAC name of (11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one (CID 102287347) is (11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one.
What is the SMILES notation for (11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one?
The canonical SMILES for (11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one is O=c1c2c(oc3ccc(Cl)cc13)[C@@H]1C=CO[C@@H]1[C@@H](Cc1ccccc1)O2.
What is the InChIKey of (11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one?
The InChIKey is SVCNYKNPADMXFH-BJZITVGISA-N. The full InChI is InChI=1S/C21H15ClO4/c22-13-6-7-16-15(11-13)18(23)21-20(25-16)14-8-9-24-19(14)17(26-21)10-12-4-2-1-3-5-12/h1-9,11,14,17,19H,10H2/t14-,17-,19+/m1/s1.
What are the key properties of (11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one?
(11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one has a molecular weight of 366.80 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S,16R)-16-benzyl-5-chloro-9,14,17-trioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6,12-pentaen-2-one is sourced from PubChem (CID 102287347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).