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

C26H48O5 — CID 163694737

IUPACethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCC(C)(C)[C@@H](O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)OCC
InChIInChI=1S/C26H48O5/c1-5-7-17-25(3,4)23(27)15-14-21-16-18-26(30-19-20-31-26)22(21)12-10-8-9-11-13-24(28)29-6-2/h21-23,27H,5-20H2,1-4H3/t21-,22+,23-/m0/s1
InChIKeyJVZPQQVQFTZEGZ-ZRBLBEILSA-N
MW440.67 g/mol
LogP6.02
Rot. Bonds15

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

ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (PubChem CID 163694737) has the molecular formula C26H48O5 and a molecular weight of 440.67 g/mol. Its IUPAC name is ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
PubChem CID163694737
Molecular FormulaC26H48O5
Molecular Weight440.67 g/mol
Exact Mass440.35
IUPAC Nameethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
SMILESCCCCC(C)(C)[C@@H](O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)OCC
InChIInChI=1S/C26H48O5/c1-5-7-17-25(3,4)23(27)15-14-21-16-18-26(30-19-20-31-26)22(21)12-10-8-9-11-13-24(28)29-6-2/h21-23,27H,5-20H2,1-4H3/t21-,22+,23-/m0/s1
InChIKeyJVZPQQVQFTZEGZ-ZRBLBEILSA-N
XLogP6.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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
ethyl 2-(9-hexyl-1,4-dioxaspiro[4.4]nonan-8-yl)acetate
CID 139765484
2-(9-pentyl-1,4-dioxaspiro[4.4]nonan-8-yl)ethyl acetate
CID 152765326
octyl 7-[(8S,9R)-3-(chloromethyl)-8-[(3S)-3-hydroxyoctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate
CID 163802780
ethyl 7-[(1R,2R)-2-hydroxy-5-(3-hydroxy-4,4-dimethyloctylidene)cyclopentyl]heptanoate
CID 54298810
ethyl acetate;ethyl 3-hydroxypropanoate;decakis(ethyl octanoate)
CID 173095947
ethyl 5-[2-(9,9-dimethyldecyl)cyclopropyl]pentanoate
CID 58069968
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
ethyl 8-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]octanoate
CID 71678465
ethyl 6-[2-[9-(dimethylamino)hexadecyl]cyclopropyl]hexanoate
CID 71678297
ethyl octadecanoate;octadecan-1-ol
CID 167711547
pentakis(ethyl octanoate);hexane
CID 173194775

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The IUPAC name of ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate (CID 163694737) is ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate.
What is the SMILES notation for ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The canonical SMILES for ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is CCCCC(C)(C)[C@@H](O)CC[C@H]1CCC2(OCCO2)[C@@H]1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
The InChIKey is JVZPQQVQFTZEGZ-ZRBLBEILSA-N. The full InChI is InChI=1S/C26H48O5/c1-5-7-17-25(3,4)23(27)15-14-21-16-18-26(30-19-20-31-26)22(21)12-10-8-9-11-13-24(28)29-6-2/h21-23,27H,5-20H2,1-4H3/t21-,22+,23-/m0/s1.
What are the key properties of ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate?
ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate has a molecular weight of 440.67 g/mol, XLogP of 6.02, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(8S,9R)-8-[(3S)-3-hydroxy-4,4-dimethyloctyl]-1,4-dioxaspiro[4.4]nonan-9-yl]heptanoate is sourced from PubChem (CID 163694737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).