(1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol

C22H20Br4O4 — CID 10995980

IUPAC(1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol
SMILESCOC12[C@H]3[C@@H]4[C@@H]5[C@@H]6C7(OC)[C@H]4[C@@]4(Br)[C@@H]8[C@H]9[C@H]%10[C@H](C1(Br)[C@H]9[C@@]34O)[C@](O)([C@@H]52)[C@@]6(Br)[C@@H]%10C87Br
InChIInChI=1S/C22H20Br4O4/c1-29-21-11-5-6-12(21)16(24)8-4-3-7(17(8,21)25)15(11,23)19(27)9(3)18(26)10(4)20(16,28)14(6)22(18,30-2)13(5)19/h3-14,27-28H,1-2H3/t3-,4-,5-,6-,7-,8+,9-,10+,11+,12-,13-,14+,15-,16+,17?,18?,19+,20-,21?,22?/m1/s1
InChIKeyPWQVSRKUWLFWRC-JFRSPNTRSA-N
MW668.01 g/mol
LogP2.30
Rot. Bonds2

About (1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol

(1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol (PubChem CID 10995980) has the molecular formula C22H20Br4O4 and a molecular weight of 668.01 g/mol. Its IUPAC name is (1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol.

Molecular Properties

Compound Name(1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol
PubChem CID10995980
Molecular FormulaC22H20Br4O4
Molecular Weight668.01 g/mol
Exact Mass663.81
IUPAC Name(1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol
SMILESCOC12[C@H]3[C@@H]4[C@@H]5[C@@H]6C7(OC)[C@H]4[C@@]4(Br)[C@@H]8[C@H]9[C@H]%10[C@H](C1(Br)[C@H]9[C@@]34O)[C@](O)([C@@H]52)[C@@]6(Br)[C@@H]%10C87Br
InChIInChI=1S/C22H20Br4O4/c1-29-21-11-5-6-12(21)16(24)8-4-3-7(17(8,21)25)15(11,23)19(27)9(3)18(26)10(4)20(16,28)14(6)22(18,30-2)13(5)19/h3-14,27-28H,1-2H3/t3-,4-,5-,6-,7-,8+,9-,10+,11+,12-,13-,14+,15-,16+,17?,18?,19+,20-,21?,22?/m1/s1
InChIKeyPWQVSRKUWLFWRC-JFRSPNTRSA-N
XLogP2.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.01
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol?
The IUPAC name of (1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol (CID 10995980) is (1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol.
What is the SMILES notation for (1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol?
The canonical SMILES for (1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol is COC12[C@H]3[C@@H]4[C@@H]5[C@@H]6C7(OC)[C@H]4[C@@]4(Br)[C@@H]8[C@H]9[C@H]%10[C@H](C1(Br)[C@H]9[C@@]34O)[C@](O)([C@@H]52)[C@@]6(Br)[C@@H]%10C87Br.
What is the InChIKey of (1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol?
The InChIKey is PWQVSRKUWLFWRC-JFRSPNTRSA-N. The full InChI is InChI=1S/C22H20Br4O4/c1-29-21-11-5-6-12(21)16(24)8-4-3-7(17(8,21)25)15(11,23)19(27)9(3)18(26)10(4)20(16,28)14(6)22(18,30-2)13(5)19/h3-14,27-28H,1-2H3/t3-,4-,5-,6-,7-,8+,9-,10+,11+,12-,13-,14+,15-,16+,17?,18?,19+,20-,21?,22?/m1/s1.
What are the key properties of (1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol?
(1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol has a molecular weight of 668.01 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,7R,8S,9S,10R,11S,12R,15S,16R,17S,18S,19S,20R)-3,11,14,16-tetrabromo-4,13-dimethoxyundecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1,6-diol is sourced from PubChem (CID 10995980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).