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

C35H65ClO5 — CID 163963265

IUPACdecyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCCCCCCOC(=O)CCCCCC[C@@H]1[C@@H](CC[C@H](O)C(C)(C)CCCC)CCC12OC[C@H](CCl)O2
InChIInChI=1S/C35H65ClO5/c1-5-7-9-10-11-12-15-18-26-39-33(38)20-17-14-13-16-19-31-29(21-22-32(37)34(3,4)24-8-6-2)23-25-35(31)40-28-30(27-36)41-35/h29-32,37H,5-28H2,1-4H3/t29-,30-,31+,32-,35?/m0/s1
InChIKeySJJFYZXGLRBBSK-KHGAUMIWSA-N
MW601.35 g/mol
LogP9.75
Rot. Bonds24

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

decyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (PubChem CID 163963265) has the molecular formula C35H65ClO5 and a molecular weight of 601.35 g/mol. Its IUPAC name is decyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.

Molecular Properties

Compound Namedecyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
PubChem CID163963265
Molecular FormulaC35H65ClO5
Molecular Weight601.35 g/mol
Exact Mass600.45
IUPAC Namedecyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCCCCCCCOC(=O)CCCCCC[C@@H]1[C@@H](CC[C@H](O)C(C)(C)CCCC)CCC12OC[C@H](CCl)O2
InChIInChI=1S/C35H65ClO5/c1-5-7-9-10-11-12-15-18-26-39-33(38)20-17-14-13-16-19-31-29(21-22-32(37)34(3,4)24-8-6-2)23-25-35(31)40-28-30(27-36)41-35/h29-32,37H,5-28H2,1-4H3/t29-,30-,31+,32-,35?/m0/s1
InChIKeySJJFYZXGLRBBSK-KHGAUMIWSA-N
XLogP9.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.35
LogP ≤ 59.75
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'}

Analyze decyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate with MolForge

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Related Compounds

octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 163802780
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
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl hexanoate
CID 21445837
2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate
CID 152765326
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
decyl 6,6-dimethylheptanoate
CID 141285002
6-O-(8-chlorooctyl) 1-O-pentadecyl hexanedioate
CID 91714118
10-O-(8-chlorooctyl) 1-O-decyl decanedioate
CID 91729595

Frequently Asked Questions

What is the IUPAC name of decyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The IUPAC name of 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) is decyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.
What is the SMILES notation for decyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The canonical SMILES for decyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is CCCCCCCCCCOC(=O)CCCCCC[C@@H]1[C@@H](CC[C@H](O)C(C)(C)CCCC)CCC12OC[C@H](CCl)O2.
What is the InChIKey of decyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The InChIKey is SJJFYZXGLRBBSK-KHGAUMIWSA-N. The full InChI is InChI=1S/C35H65ClO5/c1-5-7-9-10-11-12-15-18-26-39-33(38)20-17-14-13-16-19-31-29(21-22-32(37)34(3,4)24-8-6-2)23-25-35(31)40-28-30(27-36)41-35/h29-32,37H,5-28H2,1-4H3/t29-,30-,31+,32-,35?/m0/s1.
What are the key properties of decyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
decyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate has a molecular weight of 601.35 g/mol, XLogP of 9.75, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 7-[(3R,8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is sourced from PubChem (CID 163963265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).