(2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one

C24H40O5 — CID 163067484

IUPAC(2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one
SMILESCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@]2(CC[C@]3(C=CC(=O)C[C@H]3O)O2)O1
InChIInChI=1S/C24H40O5/c1-2-3-4-5-6-7-8-9-10-11-21-16-20(26)18-24(28-21)15-14-23(29-24)13-12-19(25)17-22(23)27/h12-13,20-22,26-27H,2-11,14-18H2,1H3/t20-,21-,22-,23+,24-/m1/s1
InChIKeyUCHTYCSZOBNTBG-ZSXJVMONSA-N
MW408.58 g/mol
LogP4.58
Rot. Bonds10

About (2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one

(2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one (PubChem CID 163067484) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is (2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one.

Molecular Properties

Compound Name(2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one
PubChem CID163067484
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name(2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one
SMILESCCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@]2(CC[C@]3(C=CC(=O)C[C@H]3O)O2)O1
InChIInChI=1S/C24H40O5/c1-2-3-4-5-6-7-8-9-10-11-21-16-20(26)18-24(28-21)15-14-23(29-24)13-12-19(25)17-22(23)27/h12-13,20-22,26-27H,2-11,14-18H2,1H3/t20-,21-,22-,23+,24-/m1/s1
InChIKeyUCHTYCSZOBNTBG-ZSXJVMONSA-N
XLogP4.58
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,9-dihydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one
CID 163017161
(2R,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 102164642
(2R,4R,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 44613556
2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 74333690
(2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 102164640
N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide
CID 68771810
octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
CID 44587279
(2R,6S)-2-hydroxy-4-(2-oxopropyl)-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 135009262
(2S)-2-heptyl-2,3-dihydropyran-4-one
CID 57164485
2-nonyl-1-oxa-7-azaspiro[5.5]undecan-4-ol
CID 162814684
decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
CID 25259398
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396

Frequently Asked Questions

What is the IUPAC name of (2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one?
The IUPAC name of (2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one (CID 163067484) is (2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one.
What is the SMILES notation for (2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one?
The canonical SMILES for (2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one is CCCCCCCCCCC[C@@H]1C[C@@H](O)C[C@]2(CC[C@]3(C=CC(=O)C[C@H]3O)O2)O1.
What is the InChIKey of (2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one?
The InChIKey is UCHTYCSZOBNTBG-ZSXJVMONSA-N. The full InChI is InChI=1S/C24H40O5/c1-2-3-4-5-6-7-8-9-10-11-21-16-20(26)18-24(28-21)15-14-23(29-24)13-12-19(25)17-22(23)27/h12-13,20-22,26-27H,2-11,14-18H2,1H3/t20-,21-,22-,23+,24-/m1/s1.
What are the key properties of (2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one?
(2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one has a molecular weight of 408.58 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one is sourced from PubChem (CID 163067484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).