(2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid

C25H42O4 — CID 102530326

IUPAC(2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid
SMILESC=C(C[C@H](O)CCC)C[C@@H](C)C#CC[C@H]1C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O)O1
InChIInChI=1S/C25H42O4/c1-6-10-22(26)16-19(3)15-18(2)11-9-13-23-17-21(5)24(29-23)14-8-7-12-20(4)25(27)28/h18,20-24,26H,3,6-8,10,12-17H2,1-2,4-5H3,(H,27,28)/t18-,20-,21-,22+,23-,24-/m0/s1
InChIKeyPHPCVRAWHMJCKT-CLJXQSCZSA-N
MW406.61 g/mol
LogP5.59
Rot. Bonds13

About (2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid

(2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid (PubChem CID 102530326) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is (2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid
PubChem CID102530326
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name(2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid
SMILESC=C(C[C@H](O)CCC)C[C@@H](C)C#CC[C@H]1C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O)O1
InChIInChI=1S/C25H42O4/c1-6-10-22(26)16-19(3)15-18(2)11-9-13-23-17-21(5)24(29-23)14-8-7-12-20(4)25(27)28/h18,20-24,26H,3,6-8,10,12-17H2,1-2,4-5H3,(H,27,28)/t18-,20-,21-,22+,23-,24-/m0/s1
InChIKeyPHPCVRAWHMJCKT-CLJXQSCZSA-N
XLogP5.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid?
The IUPAC name of (2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid (CID 102530326) is (2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid.
What is the SMILES notation for (2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid?
The canonical SMILES for (2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid is C=C(C[C@H](O)CCC)C[C@@H](C)C#CC[C@H]1C[C@H](C)[C@H](CCCC[C@H](C)C(=O)O)O1.
What is the InChIKey of (2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid?
The InChIKey is PHPCVRAWHMJCKT-CLJXQSCZSA-N. The full InChI is InChI=1S/C25H42O4/c1-6-10-22(26)16-19(3)15-18(2)11-9-13-23-17-21(5)24(29-23)14-8-7-12-20(4)25(27)28/h18,20-24,26H,3,6-8,10,12-17H2,1-2,4-5H3,(H,27,28)/t18-,20-,21-,22+,23-,24-/m0/s1.
What are the key properties of (2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid?
(2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid has a molecular weight of 406.61 g/mol, XLogP of 5.59, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(2S,3S,5R)-5-[(4R,8R)-8-hydroxy-4-methyl-6-methylideneundec-2-ynyl]-3-methyloxolan-2-yl]-2-methylhexanoic acid is sourced from PubChem (CID 102530326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).