(1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one

C19H18O5 — CID 132552295

IUPAC(1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one
SMILESC[C@]12C(=O)O[C@@H]3Cc4c(ccc5ccoc45)[C@]4(CC[C@@]1(O)OC4)[C@@H]32
InChIInChI=1S/C19H18O5/c1-17-15-13(24-16(17)20)8-11-12(3-2-10-4-7-22-14(10)11)18(15)5-6-19(17,21)23-9-18/h2-4,7,13,15,21H,5-6,8-9H2,1H3/t13-,15+,17+,18-,19-/m1/s1
InChIKeyHDJDBLLWQBRQMW-DKEKNDPOSA-N
MW326.35 g/mol
LogP2.29
Rot. Bonds

About (1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one

(1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one (PubChem CID 132552295) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one.

Molecular Properties

Compound Name(1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one
PubChem CID132552295
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one
SMILESC[C@]12C(=O)O[C@@H]3Cc4c(ccc5ccoc45)[C@]4(CC[C@@]1(O)OC4)[C@@H]32
InChIInChI=1S/C19H18O5/c1-17-15-13(24-16(17)20)8-11-12(3-2-10-4-7-22-14(10)11)18(15)5-6-19(17,21)23-9-18/h2-4,7,13,15,21H,5-6,8-9H2,1H3/t13-,15+,17+,18-,19-/m1/s1
InChIKeyHDJDBLLWQBRQMW-DKEKNDPOSA-N
XLogP2.29
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one?
The IUPAC name of (1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one (CID 132552295) is (1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one.
What is the SMILES notation for (1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one?
The canonical SMILES for (1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one is C[C@]12C(=O)O[C@@H]3Cc4c(ccc5ccoc45)[C@]4(CC[C@@]1(O)OC4)[C@@H]32.
What is the InChIKey of (1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one?
The InChIKey is HDJDBLLWQBRQMW-DKEKNDPOSA-N. The full InChI is InChI=1S/C19H18O5/c1-17-15-13(24-16(17)20)8-11-12(3-2-10-4-7-22-14(10)11)18(15)5-6-19(17,21)23-9-18/h2-4,7,13,15,21H,5-6,8-9H2,1H3/t13-,15+,17+,18-,19-/m1/s1.
What are the key properties of (1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one?
(1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one has a molecular weight of 326.35 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R,15R,16R,21R)-16-hydroxy-15-methyl-8,13,17-trioxahexacyclo[14.2.2.11,12.02,10.05,9.015,21]henicosa-2(10),3,5(9),6-tetraen-14-one is sourced from PubChem (CID 132552295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).