(1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one

C19H13ClO4 — CID 15417282

IUPAC(1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one
SMILESO=c1oc2ccccc2c2c1OC[C@H]1c3cc(Cl)ccc3OC[C@@H]21
InChIInChI=1S/C19H13ClO4/c20-10-5-6-15-12(7-10)13-8-23-18-17(14(13)9-22-15)11-3-1-2-4-16(11)24-19(18)21/h1-7,13-14H,8-9H2/t13-,14+/m0/s1
InChIKeyDFZGQCVVEYTGEP-UONOGXRCSA-N
MW340.76 g/mol
LogP4.10
Rot. Bonds

About (1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one

(1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one (PubChem CID 15417282) has the molecular formula C19H13ClO4 and a molecular weight of 340.76 g/mol. Its IUPAC name is (1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one.

Molecular Properties

Compound Name(1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one
PubChem CID15417282
Molecular FormulaC19H13ClO4
Molecular Weight340.76 g/mol
Exact Mass340.05
IUPAC Name(1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one
SMILESO=c1oc2ccccc2c2c1OC[C@H]1c3cc(Cl)ccc3OC[C@@H]21
InChIInChI=1S/C19H13ClO4/c20-10-5-6-15-12(7-10)13-8-23-18-17(14(13)9-22-15)11-3-1-2-4-16(11)24-19(18)21/h1-7,13-14H,8-9H2/t13-,14+/m0/s1
InChIKeyDFZGQCVVEYTGEP-UONOGXRCSA-N
XLogP4.10
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.76
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one?
The IUPAC name of (1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one (CID 15417282) is (1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one.
What is the SMILES notation for (1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one?
The canonical SMILES for (1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one is O=c1oc2ccccc2c2c1OC[C@H]1c3cc(Cl)ccc3OC[C@@H]21.
What is the InChIKey of (1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one?
The InChIKey is DFZGQCVVEYTGEP-UONOGXRCSA-N. The full InChI is InChI=1S/C19H13ClO4/c20-10-5-6-15-12(7-10)13-8-23-18-17(14(13)9-22-15)11-3-1-2-4-16(11)24-19(18)21/h1-7,13-14H,8-9H2/t13-,14+/m0/s1.
What are the key properties of (1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one?
(1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one has a molecular weight of 340.76 g/mol, XLogP of 4.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R)-17-chloro-9,12,21-trioxapentacyclo[12.8.0.02,11.03,8.015,20]docosa-2(11),3,5,7,15(20),16,18-heptaen-10-one is sourced from PubChem (CID 15417282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).