(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol

C38H60O8 — CID 98159723

IUPAC(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
SMILESCCCCCCCC[C@H](O)c1ccc2c(c1)OCCOCCOc1ccc([C@@H](O)CCCCCCCC)cc1OCCOCCO2
InChIInChI=1S/C38H60O8/c1-3-5-7-9-11-13-15-33(39)31-17-19-35-37(29-31)45-27-23-41-22-26-44-36-20-18-32(34(40)16-14-12-10-8-6-4-2)30-38(36)46-28-24-42-21-25-43-35/h17-20,29-30,33-34,39-40H,3-16,21-28H2,1-2H3/t33-,34-/m0/s1
InChIKeyLRQDDDXIBBXZBZ-HEVIKAOCSA-N
MW644.89 g/mol
LogP8.52
Rot. Bonds16

About (1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol

(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol (PubChem CID 98159723) has the molecular formula C38H60O8 and a molecular weight of 644.89 g/mol. Its IUPAC name is (1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol.

Molecular Properties

Compound Name(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
PubChem CID98159723
Molecular FormulaC38H60O8
Molecular Weight644.89 g/mol
Exact Mass644.43
IUPAC Name(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol
SMILESCCCCCCCC[C@H](O)c1ccc2c(c1)OCCOCCOc1ccc([C@@H](O)CCCCCCCC)cc1OCCOCCO2
InChIInChI=1S/C38H60O8/c1-3-5-7-9-11-13-15-33(39)31-17-19-35-37(29-31)45-27-23-41-22-26-44-36-20-18-32(34(40)16-14-12-10-8-6-4-2)30-38(36)46-28-24-42-21-25-43-35/h17-20,29-30,33-34,39-40H,3-16,21-28H2,1-2H3/t33-,34-/m0/s1
InChIKeyLRQDDDXIBBXZBZ-HEVIKAOCSA-N
XLogP8.52
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.89
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol with MolForge

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Related Compounds

6-(1-bromodecyl)-2,3-dihydro-1,4-benzodioxine
CID 22079611
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-1-amine
CID 28979698
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
1-(2,3-dihydro-1-benzofuran-5-yl)hexan-1-ol
CID 61099251
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethylheptan-1-ol
CID 63895013
1-(3,4-dihydro-2H-chromen-6-yl)octan-1-ol
CID 55199817
6-(1-bromohexyl)-2,3-dihydro-1,4-benzodioxine
CID 55199144
1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyloctan-1-amine
CID 43490459
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)nonan-1-amine
CID 65447814

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol?
The IUPAC name of (1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol (CID 98159723) is (1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol.
What is the SMILES notation for (1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol?
The canonical SMILES for (1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol is CCCCCCCC[C@H](O)c1ccc2c(c1)OCCOCCOc1ccc([C@@H](O)CCCCCCCC)cc1OCCOCCO2.
What is the InChIKey of (1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol?
The InChIKey is LRQDDDXIBBXZBZ-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H60O8/c1-3-5-7-9-11-13-15-33(39)31-17-19-35-37(29-31)45-27-23-41-22-26-44-36-20-18-32(34(40)16-14-12-10-8-6-4-2)30-38(36)46-28-24-42-21-25-43-35/h17-20,29-30,33-34,39-40H,3-16,21-28H2,1-2H3/t33-,34-/m0/s1.
What are the key properties of (1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol?
(1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol has a molecular weight of 644.89 g/mol, XLogP of 8.52, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[24-[(1S)-1-hydroxynonyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]nonan-1-ol is sourced from PubChem (CID 98159723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).