19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol

C29H26O4 — CID 11004659

IUPAC19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol
SMILESCOc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CCc1cc(O)ccc1-2
InChIInChI=1S/C29H26O4/c1-32-25-12-14-27-22(18-25)7-2-19-4-10-24(11-5-19)33-29-16-20(6-15-28(29)31)3-8-21-17-23(30)9-13-26(21)27/h4-6,9-18,30-31H,2-3,7-8H2,1H3
InChIKeyPPOHVZSUYIVHKL-UHFFFAOYSA-N
MW438.52 g/mol
LogP6.45
Rot. Bonds1

About 19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol

19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol (PubChem CID 11004659) has the molecular formula C29H26O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is 19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol.

Molecular Properties

Compound Name19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol
PubChem CID11004659
Molecular FormulaC29H26O4
Molecular Weight438.52 g/mol
Exact Mass438.18
IUPAC Name19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol
SMILESCOc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CCc1cc(O)ccc1-2
InChIInChI=1S/C29H26O4/c1-32-25-12-14-27-22(18-25)7-2-19-4-10-24(11-5-19)33-29-16-20(6-15-28(29)31)3-8-21-17-23(30)9-13-26(21)27/h4-6,9-18,30-31H,2-3,7-8H2,1H3
InChIKeyPPOHVZSUYIVHKL-UHFFFAOYSA-N
XLogP6.45
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol?
The IUPAC name of 19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol (CID 11004659) is 19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol.
What is the SMILES notation for 19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol?
The canonical SMILES for 19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol is COc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CCc1cc(O)ccc1-2.
What is the InChIKey of 19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol?
The InChIKey is PPOHVZSUYIVHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O4/c1-32-25-12-14-27-22(18-25)7-2-19-4-10-24(11-5-19)33-29-16-20(6-15-28(29)31)3-8-21-17-23(30)9-13-26(21)27/h4-6,9-18,30-31H,2-3,7-8H2,1H3.
What are the key properties of 19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol?
19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol has a molecular weight of 438.52 g/mol, XLogP of 6.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methoxy-2-oxapentacyclo[22.2.2.13,7.010,15.016,21]nonacosa-1(26),3,5,7(29),10(15),11,13,16(21),17,19,24,27-dodecaene-4,12-diol is sourced from PubChem (CID 11004659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).