octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate

C31H57ClO5 — CID 163802780

IUPACoctyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCCCCOC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCCCC)CCC12OCC(CCl)O2
InChIInChI=1S/C31H57ClO5/c1-3-5-7-8-11-15-23-35-30(34)18-14-10-9-13-17-29-26(19-20-27(33)16-12-6-4-2)21-22-31(29)36-25-28(24-32)37-31/h26-29,33H,3-25H2,1-2H3/t26-,27-,28?,29+,31?/m0/s1
InChIKeyNGLFPEBGZCDNCD-SIFRXSHLSA-N
MW545.25 g/mol
LogP8.33
Rot. Bonds22

About octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate

octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (PubChem CID 163802780) has the molecular formula C31H57ClO5 and a molecular weight of 545.25 g/mol. Its IUPAC name is octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.

Molecular Properties

Compound Nameoctyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
PubChem CID163802780
Molecular FormulaC31H57ClO5
Molecular Weight545.25 g/mol
Exact Mass544.39
IUPAC Nameoctyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCCCCOC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCCCC)CCC12OCC(CCl)O2
InChIInChI=1S/C31H57ClO5/c1-3-5-7-8-11-15-23-35-30(34)18-14-10-9-13-17-29-26(19-20-27(33)16-12-6-4-2)21-22-31(29)36-25-28(24-32)37-31/h26-29,33H,3-25H2,1-2H3/t26-,27-,28?,29+,31?/m0/s1
InChIKeyNGLFPEBGZCDNCD-SIFRXSHLSA-N
XLogP8.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.25
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 163963265
dotriacontyl 12-hydroxyoctadecanoate
CID 139650763
6-(10-hydroxyoctadecanoyloxy)hexyl 10-hydroxyoctadecanoate
CID 87579324
[(12R)-12-hydroxyoctadecyl] docosanoate
CID 98048529
octahexacontyl 12-hydroxyoctadecanoate
CID 177467118
12-hydroxyoctadecyl octadecanoate
CID 87534486
octadecyl 13-hydroxyoctadecanoate
CID 139650754
ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 163694737
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676
6-(12-hydroxyoctadecanoyloxy)hexyl 12-methyloctadecanoate
CID 118488271
2,3-dihydroxypropyl octadecanoate;5-hydroxyoctacosyl 2-hydroxyoctadecanoate
CID 160811797
2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate
CID 152765326

Frequently Asked Questions

What is the IUPAC name of octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The IUPAC name of octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (CID 163802780) is octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.
What is the SMILES notation for octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The canonical SMILES for octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is CCCCCCCCOC(=O)CCCCCC[C@@H]1[C@@H](CC[C@@H](O)CCCCC)CCC12OCC(CCl)O2.
What is the InChIKey of octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The InChIKey is NGLFPEBGZCDNCD-SIFRXSHLSA-N. The full InChI is InChI=1S/C31H57ClO5/c1-3-5-7-8-11-15-23-35-30(34)18-14-10-9-13-17-29-26(19-20-27(33)16-12-6-4-2)21-22-31(29)36-25-28(24-32)37-31/h26-29,33H,3-25H2,1-2H3/t26-,27-,28?,29+,31?/m0/s1.
What are the key properties of octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate has a molecular weight of 545.25 g/mol, XLogP of 8.33, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is sourced from PubChem (CID 163802780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).