(2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one

C22H20O5 — CID 12993496

IUPAC(2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one
SMILESCOc1ccc2c(c1)OC[C@@H]1[C@H]2c2c(oc3ccccc3c2=O)OC1(C)C
InChIInChI=1S/C22H20O5/c1-22(2)15-11-25-17-10-12(24-3)8-9-13(17)18(15)19-20(23)14-6-4-5-7-16(14)26-21(19)27-22/h4-10,15,18H,11H2,1-3H3/t15-,18+/m1/s1
InChIKeyJINJDDLHPMEQBX-QAPCUYQASA-N
MW364.40 g/mol
LogP4.11
Rot. Bonds1

About (2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one

(2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one (PubChem CID 12993496) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one.

Molecular Properties

Compound Name(2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one
PubChem CID12993496
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name(2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one
SMILESCOc1ccc2c(c1)OC[C@@H]1[C@H]2c2c(oc3ccccc3c2=O)OC1(C)C
InChIInChI=1S/C22H20O5/c1-22(2)15-11-25-17-10-12(24-3)8-9-13(17)18(15)19-20(23)14-6-4-5-7-16(14)26-21(19)27-22/h4-10,15,18H,11H2,1-3H3/t15-,18+/m1/s1
InChIKeyJINJDDLHPMEQBX-QAPCUYQASA-N
XLogP4.11
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one?
The IUPAC name of (2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one (CID 12993496) is (2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one.
What is the SMILES notation for (2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one?
The canonical SMILES for (2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one is COc1ccc2c(c1)OC[C@@H]1[C@H]2c2c(oc3ccccc3c2=O)OC1(C)C.
What is the InChIKey of (2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one?
The InChIKey is JINJDDLHPMEQBX-QAPCUYQASA-N. The full InChI is InChI=1S/C22H20O5/c1-22(2)15-11-25-17-10-12(24-3)8-9-13(17)18(15)19-20(23)14-6-4-5-7-16(14)26-21(19)27-22/h4-10,15,18H,11H2,1-3H3/t15-,18+/m1/s1.
What are the key properties of (2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one?
(2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one has a molecular weight of 364.40 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11S)-6-methoxy-12,12-dimethyl-9,13,15-trioxapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaen-22-one is sourced from PubChem (CID 12993496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).