(2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane

C24H46O12 — CID 13358983

IUPAC(2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane
SMILESC1COCCOCCO[C@H]([C@@H]2COCCOCCOCCOCCOCCO2)COCCOCCO1
InChIInChI=1S/C24H46O12/c1-3-27-9-11-31-17-19-35-23(21-33-15-13-29-7-5-25-1)24-22-34-16-14-30-8-6-26-2-4-28-10-12-32-18-20-36-24/h23-24H,1-22H2/t23-,24-/m0/s1
InChIKeyCZDPQWDLIJKJBM-ZEQRLZLVSA-N
MW526.62 g/mol
LogP-0.05
Rot. Bonds1

About (2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane

(2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane (PubChem CID 13358983) has the molecular formula C24H46O12 and a molecular weight of 526.62 g/mol. Its IUPAC name is (2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane.

Molecular Properties

Compound Name(2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane
PubChem CID13358983
Molecular FormulaC24H46O12
Molecular Weight526.62 g/mol
Exact Mass526.30
IUPAC Name(2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane
SMILESC1COCCOCCO[C@H]([C@@H]2COCCOCCOCCOCCOCCO2)COCCOCCO1
InChIInChI=1S/C24H46O12/c1-3-27-9-11-31-17-19-35-23(21-33-15-13-29-7-5-25-1)24-22-34-16-14-30-8-6-26-2-4-28-10-12-32-18-20-36-24/h23-24H,1-22H2/t23-,24-/m0/s1
InChIKeyCZDPQWDLIJKJBM-ZEQRLZLVSA-N
XLogP-0.05
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane with MolForge

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Related Compounds

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1,4,7,10,13,16,19,22-Octaoxacyclopentacosane
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
The IUPAC name of (2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane (CID 13358983) is (2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane.
What is the SMILES notation for (2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
The canonical SMILES for (2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane is C1COCCOCCO[C@H]([C@@H]2COCCOCCOCCOCCOCCO2)COCCOCCO1.
What is the InChIKey of (2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
The InChIKey is CZDPQWDLIJKJBM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H46O12/c1-3-27-9-11-31-17-19-35-23(21-33-15-13-29-7-5-25-1)24-22-34-16-14-30-8-6-26-2-4-28-10-12-32-18-20-36-24/h23-24H,1-22H2/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane?
(2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane has a molecular weight of 526.62 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-1,4,7,10,13,16-hexaoxacyclooctadec-2-yl]-1,4,7,10,13,16-hexaoxacyclooctadecane is sourced from PubChem (CID 13358983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).