[(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate

C22H36O3 — CID 118720806

IUPAC[(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)/C=C/1C
InChIInChI=1S/C22H36O3/c1-15(2)8-7-9-17(4)20-12-10-16(3)11-13-22(25-19(6)23)18(5)14-21(20)24/h8,11,14,17,20-22,24H,7,9-10,12-13H2,1-6H3/b16-11?,18-14+/t17-,20+,21+,22+/m1/s1
InChIKeyPTGSYIPWFAXRLD-YBOZMGIYSA-N
MW348.53 g/mol
LogP5.35
Rot. Bonds5

About [(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate

[(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate (PubChem CID 118720806) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate
PubChem CID118720806
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)/C=C/1C
InChIInChI=1S/C22H36O3/c1-15(2)8-7-9-17(4)20-12-10-16(3)11-13-22(25-19(6)23)18(5)14-21(20)24/h8,11,14,17,20-22,24H,7,9-10,12-13H2,1-6H3/b16-11?,18-14+/t17-,20+,21+,22+/m1/s1
InChIKeyPTGSYIPWFAXRLD-YBOZMGIYSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate?
The IUPAC name of [(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate (CID 118720806) is [(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate.
What is the SMILES notation for [(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate?
The canonical SMILES for [(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate is CC(=O)O[C@H]1CC=C(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H](O)/C=C/1C.
What is the InChIKey of [(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate?
The InChIKey is PTGSYIPWFAXRLD-YBOZMGIYSA-N. The full InChI is InChI=1S/C22H36O3/c1-15(2)8-7-9-17(4)20-12-10-16(3)11-13-22(25-19(6)23)18(5)14-21(20)24/h8,11,14,17,20-22,24H,7,9-10,12-13H2,1-6H3/b16-11?,18-14+/t17-,20+,21+,22+/m1/s1.
What are the key properties of [(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate?
[(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,4R,5S)-4-hydroxy-2,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,8-dien-1-yl] acetate is sourced from PubChem (CID 118720806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).