13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C21H15O3P — CID 10148332

IUPAC13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCOp1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H15O3P/c1-22-25-23-18-12-10-14-6-2-4-8-16(14)20(18)21-17-9-5-3-7-15(17)11-13-19(21)24-25/h2-13H,1H3
InChIKeyXRCJOWMGXYFERD-UHFFFAOYSA-N
MW346.32 g/mol
LogP6.65
Rot. Bonds1

About 13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 10148332) has the molecular formula C21H15O3P and a molecular weight of 346.32 g/mol. Its IUPAC name is 13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

Compound Name13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
PubChem CID10148332
Molecular FormulaC21H15O3P
Molecular Weight346.32 g/mol
Exact Mass346.08
IUPAC Name13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
SMILESCOp1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C21H15O3P/c1-22-25-23-18-12-10-14-6-2-4-8-16(14)20(18)21-17-9-5-3-7-15(17)11-13-19(21)24-25/h2-13H,1H3
InChIKeyXRCJOWMGXYFERD-UHFFFAOYSA-N
XLogP6.65
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.32
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The IUPAC name of 13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 10148332) is 13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.
What is the SMILES notation for 13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The canonical SMILES for 13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is COp1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1.
What is the InChIKey of 13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
The InChIKey is XRCJOWMGXYFERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15O3P/c1-22-25-23-18-12-10-14-6-2-4-8-16(14)20(18)21-17-9-5-3-7-15(17)11-13-19(21)24-25/h2-13H,1H3.
What are the key properties of 13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?
13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 346.32 g/mol, XLogP of 6.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxy-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 10148332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).