(2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one

C24H38O4 — CID 102164640

IUPAC(2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
SMILESCCCCCCCCCCC[C@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-22-18-21(26)19-24(27-22)17-16-23(28-24)14-12-20(25)13-15-23/h12-15,21-22,26H,2-11,16-19H2,1H3/t21-,22-,24-/m0/s1
InChIKeyPDRKXTBGPRXZHI-FIXSFTCYSA-N
MW390.56 g/mol
LogP5.39
Rot. Bonds10

About (2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one

(2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one (PubChem CID 102164640) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one.

Molecular Properties

Compound Name(2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
PubChem CID102164640
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
SMILESCCCCCCCCCCC[C@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-22-18-21(26)19-24(27-22)17-16-23(28-24)14-12-20(25)13-15-23/h12-15,21-22,26H,2-11,16-19H2,1H3/t21-,22-,24-/m0/s1
InChIKeyPDRKXTBGPRXZHI-FIXSFTCYSA-N
XLogP5.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
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
2,9-dihydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one
CID 163017161
(2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one
CID 163067484
(2R,6S)-2-hydroxy-4-(2-oxopropyl)-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 135009262
decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
CID 25259398
[(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate
CID 25034405
2-nonyl-1-oxa-7-azaspiro[5.5]undecan-4-ol
CID 162814684
(3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one
CID 166440454

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one?
The IUPAC name of (2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one (CID 102164640) is (2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one.
What is the SMILES notation for (2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one?
The canonical SMILES for (2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one is CCCCCCCCCCC[C@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1.
What is the InChIKey of (2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one?
The InChIKey is PDRKXTBGPRXZHI-FIXSFTCYSA-N. The full InChI is InChI=1S/C24H38O4/c1-2-3-4-5-6-7-8-9-10-11-22-18-21(26)19-24(27-22)17-16-23(28-24)14-12-20(25)13-15-23/h12-15,21-22,26H,2-11,16-19H2,1H3/t21-,22-,24-/m0/s1.
What are the key properties of (2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one?
(2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one has a molecular weight of 390.56 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one is sourced from PubChem (CID 102164640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).