(4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol

C22H36O6 — CID 162417391

IUPAC(4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol
SMILESC=C(CCO)C[C@@H]1CCC(C)(O)[C@]2(CC[C@@]3(CCC[C@H](/C=C/CCO)O3)O2)O1
InChIInChI=1S/C22H36O6/c1-17(9-15-24)16-19-8-11-20(2,25)22(27-19)13-12-21(28-22)10-5-7-18(26-21)6-3-4-14-23/h3,6,18-19,23-25H,1,4-5,7-16H2,2H3/b6-3+/t18-,19-,20?,21+,22+/m0/s1
InChIKeyGPKGYDIOXLLPDL-OPDFYOBYSA-N
MW396.52 g/mol
LogP2.96
Rot. Bonds7

About (4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol

(4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol (PubChem CID 162417391) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is (4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol.

Molecular Properties

Compound Name(4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol
PubChem CID162417391
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name(4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol
SMILESC=C(CCO)C[C@@H]1CCC(C)(O)[C@]2(CC[C@@]3(CCC[C@H](/C=C/CCO)O3)O2)O1
InChIInChI=1S/C22H36O6/c1-17(9-15-24)16-19-8-11-20(2,25)22(27-19)13-12-21(28-22)10-5-7-18(26-21)6-3-4-14-23/h3,6,18-19,23-25H,1,4-5,7-16H2,2H3/b6-3+/t18-,19-,20?,21+,22+/m0/s1
InChIKeyGPKGYDIOXLLPDL-OPDFYOBYSA-N
XLogP2.96
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol?
The IUPAC name of (4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol (CID 162417391) is (4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol.
What is the SMILES notation for (4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol?
The canonical SMILES for (4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol is C=C(CCO)C[C@@H]1CCC(C)(O)[C@]2(CC[C@@]3(CCC[C@H](/C=C/CCO)O3)O2)O1.
What is the InChIKey of (4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol?
The InChIKey is GPKGYDIOXLLPDL-OPDFYOBYSA-N. The full InChI is InChI=1S/C22H36O6/c1-17(9-15-24)16-19-8-11-20(2,25)22(27-19)13-12-21(28-22)10-5-7-18(26-21)6-3-4-14-23/h3,6,18-19,23-25H,1,4-5,7-16H2,2H3/b6-3+/t18-,19-,20?,21+,22+/m0/s1.
What are the key properties of (4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol?
(4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol has a molecular weight of 396.52 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8R,10S)-4-[(E)-4-hydroxybut-1-enyl]-10-(4-hydroxy-2-methylidenebutyl)-13-methyl-5,7,9-trioxadispiro[5.1.58.26]pentadecan-13-ol is sourced from PubChem (CID 162417391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).