(8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol

C14H25Cl5O2 — CID 134942256

IUPAC(8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol
SMILESC[C@@H](Cl)[C@@H](Cl)[C@@H](O)[C@H](Cl)[C@@H](Cl)[C@H](Cl)CCCCCCCO
InChIInChI=1S/C14H25Cl5O2/c1-9(15)11(17)14(21)13(19)12(18)10(16)7-5-3-2-4-6-8-20/h9-14,20-21H,2-8H2,1H3/t9-,10-,11-,12+,13-,14-/m1/s1
InChIKeyOEGIZPHESTWNPS-YOVYLDAJSA-N
MW402.62 g/mol
LogP4.74
Rot. Bonds12

About (8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol

(8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol (PubChem CID 134942256) has the molecular formula C14H25Cl5O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is (8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol.

Molecular Properties

Compound Name(8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol
PubChem CID134942256
Molecular FormulaC14H25Cl5O2
Molecular Weight402.62 g/mol
Exact Mass400.03
IUPAC Name(8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol
SMILESC[C@@H](Cl)[C@@H](Cl)[C@@H](O)[C@H](Cl)[C@@H](Cl)[C@H](Cl)CCCCCCCO
InChIInChI=1S/C14H25Cl5O2/c1-9(15)11(17)14(21)13(19)12(18)10(16)7-5-3-2-4-6-8-20/h9-14,20-21H,2-8H2,1H3/t9-,10-,11-,12+,13-,14-/m1/s1
InChIKeyOEGIZPHESTWNPS-YOVYLDAJSA-N
XLogP4.74
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol?
The IUPAC name of (8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol (CID 134942256) is (8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol.
What is the SMILES notation for (8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol?
The canonical SMILES for (8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol is C[C@@H](Cl)[C@@H](Cl)[C@@H](O)[C@H](Cl)[C@@H](Cl)[C@H](Cl)CCCCCCCO.
What is the InChIKey of (8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol?
The InChIKey is OEGIZPHESTWNPS-YOVYLDAJSA-N. The full InChI is InChI=1S/C14H25Cl5O2/c1-9(15)11(17)14(21)13(19)12(18)10(16)7-5-3-2-4-6-8-20/h9-14,20-21H,2-8H2,1H3/t9-,10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol?
(8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol has a molecular weight of 402.62 g/mol, XLogP of 4.74, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,11R,12S,13R)-8,9,10,12,13-pentachlorotetradecane-1,11-diol is sourced from PubChem (CID 134942256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).