14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol

C28H24O5 — CID 71452415

IUPAC14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol
SMILESOc1ccc2c(c1)CCc1ccc(c(O)c1)Oc1cc(ccc1O)CCc1ccc-2c(O)c1
InChIInChI=1S/C28H24O5/c29-21-8-10-22-20(16-21)7-3-18-6-12-27(26(32)14-18)33-28-15-19(5-11-24(28)30)2-1-17-4-9-23(22)25(31)13-17/h4-6,8-16,29-32H,1-3,7H2
InChIKeyOYDRFFDAUDGDGJ-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.85
Rot. Bonds

About 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol

14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol (PubChem CID 71452415) has the molecular formula C28H24O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol.

Molecular Properties

Compound Name14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol
PubChem CID71452415
Molecular FormulaC28H24O5
Molecular Weight440.50 g/mol
Exact Mass440.16
IUPAC Name14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol
SMILESOc1ccc2c(c1)CCc1ccc(c(O)c1)Oc1cc(ccc1O)CCc1ccc-2c(O)c1
InChIInChI=1S/C28H24O5/c29-21-8-10-22-20(16-21)7-3-18-6-12-27(26(32)14-18)33-28-15-19(5-11-24(28)30)2-1-17-4-9-23(22)25(31)13-17/h4-6,8-16,29-32H,1-3,7H2
InChIKeyOYDRFFDAUDGDGJ-UHFFFAOYSA-N
XLogP5.85
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol?
The IUPAC name of 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol (CID 71452415) is 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol.
What is the SMILES notation for 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol?
The canonical SMILES for 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol is Oc1ccc2c(c1)CCc1ccc(c(O)c1)Oc1cc(ccc1O)CCc1ccc-2c(O)c1.
What is the InChIKey of 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol?
The InChIKey is OYDRFFDAUDGDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O5/c29-21-8-10-22-20(16-21)7-3-18-6-12-27(26(32)14-18)33-28-15-19(5-11-24(28)30)2-1-17-4-9-23(22)25(31)13-17/h4-6,8-16,29-32H,1-3,7H2.
What are the key properties of 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol?
14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol has a molecular weight of 440.50 g/mol, XLogP of 5.85, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10,12,15,17,19(27),22,25,28-dodecaene-5,12,16,24-tetrol is sourced from PubChem (CID 71452415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).