(9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol

C32H24Cl4O8 — CID 46872004

IUPAC(9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol
SMILESOc1cc(O)c2c(c1)C/C(Cl)=C\Cc1cc(c(Cl)cc1O)Oc1c(O)cc(cc1O)C/C(Cl)=C\Cc1cc(c(Cl)cc1O)O2
InChIInChI=1S/C32H24Cl4O8/c33-19-3-1-16-10-29(22(35)13-24(16)38)43-31-18(9-21(37)12-28(31)42)8-20(34)4-2-17-11-30(23(36)14-25(17)39)44-32-26(40)6-15(5-19)7-27(32)41/h3-4,6-7,9-14,37-42H,1-2,5,8H2/b19-3+,20-4+
InChIKeyQGYSNOUOCKPDTD-KNPOPJAVSA-N
MW678.35 g/mol
LogP8.94
Rot. Bonds

About (9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol

(9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol (PubChem CID 46872004) has the molecular formula C32H24Cl4O8 and a molecular weight of 678.35 g/mol. Its IUPAC name is (9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol.

Molecular Properties

Compound Name(9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol
PubChem CID46872004
Molecular FormulaC32H24Cl4O8
Molecular Weight678.35 g/mol
Exact Mass676.02
IUPAC Name(9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol
SMILESOc1cc(O)c2c(c1)C/C(Cl)=C\Cc1cc(c(Cl)cc1O)Oc1c(O)cc(cc1O)C/C(Cl)=C\Cc1cc(c(Cl)cc1O)O2
InChIInChI=1S/C32H24Cl4O8/c33-19-3-1-16-10-29(22(35)13-24(16)38)43-31-18(9-21(37)12-28(31)42)8-20(34)4-2-17-11-30(23(36)14-25(17)39)44-32-26(40)6-15(5-19)7-27(32)41/h3-4,6-7,9-14,37-42H,1-2,5,8H2/b19-3+,20-4+
InChIKeyQGYSNOUOCKPDTD-KNPOPJAVSA-N
XLogP8.94
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.35
LogP ≤ 58.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol?
The IUPAC name of (9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol (CID 46872004) is (9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol.
What is the SMILES notation for (9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol?
The canonical SMILES for (9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol is Oc1cc(O)c2c(c1)C/C(Cl)=C\Cc1cc(c(Cl)cc1O)Oc1c(O)cc(cc1O)C/C(Cl)=C\Cc1cc(c(Cl)cc1O)O2.
What is the InChIKey of (9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol?
The InChIKey is QGYSNOUOCKPDTD-KNPOPJAVSA-N. The full InChI is InChI=1S/C32H24Cl4O8/c33-19-3-1-16-10-29(22(35)13-24(16)38)43-31-18(9-21(37)12-28(31)42)8-20(34)4-2-17-11-30(23(36)14-25(17)39)44-32-26(40)6-15(5-19)7-27(32)41/h3-4,6-7,9-14,37-42H,1-2,5,8H2/b19-3+,20-4+.
What are the key properties of (9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol?
(9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol has a molecular weight of 678.35 g/mol, XLogP of 8.94, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,25E)-4,10,20,26-tetrachloro-2,18-dioxapentacyclo[26.2.2.13,7.119,23.012,17]tetratriaconta-1(30),3,5,7(34),9,12(17),13,15,19,21,23(33),25,28,31-tetradecaene-6,14,16,22,30,31-hexol is sourced from PubChem (CID 46872004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).