[(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate

C22H38O4 — CID 72946112

IUPAC[(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate
SMILESCC(=O)O[C@@H](CC[C@@H](C)[C@@H]1CCC(C)=C[C@H]1O)[C@](C)(O)CCC=C(C)C
InChIInChI=1S/C22H38O4/c1-15(2)8-7-13-22(6,25)21(26-18(5)23)12-10-17(4)19-11-9-16(3)14-20(19)24/h8,14,17,19-21,24-25H,7,9-13H2,1-6H3/t17-,19+,20-,21+,22-/m1/s1
InChIKeyAPHIXPILELNTEX-KMKNWIINSA-N
MW366.54 g/mol
LogP4.55
Rot. Bonds9

About [(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate

[(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate (PubChem CID 72946112) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is [(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate.

Molecular Properties

Compound Name[(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate
PubChem CID72946112
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name[(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate
SMILESCC(=O)O[C@@H](CC[C@@H](C)[C@@H]1CCC(C)=C[C@H]1O)[C@](C)(O)CCC=C(C)C
InChIInChI=1S/C22H38O4/c1-15(2)8-7-13-22(6,25)21(26-18(5)23)12-10-17(4)19-11-9-16(3)14-20(19)24/h8,14,17,19-21,24-25H,7,9-13H2,1-6H3/t17-,19+,20-,21+,22-/m1/s1
InChIKeyAPHIXPILELNTEX-KMKNWIINSA-N
XLogP4.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate?
The IUPAC name of [(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate (CID 72946112) is [(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate.
What is the SMILES notation for [(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate?
The canonical SMILES for [(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate is CC(=O)O[C@@H](CC[C@@H](C)[C@@H]1CCC(C)=C[C@H]1O)[C@](C)(O)CCC=C(C)C.
What is the InChIKey of [(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate?
The InChIKey is APHIXPILELNTEX-KMKNWIINSA-N. The full InChI is InChI=1S/C22H38O4/c1-15(2)8-7-13-22(6,25)21(26-18(5)23)12-10-17(4)19-11-9-16(3)14-20(19)24/h8,14,17,19-21,24-25H,7,9-13H2,1-6H3/t17-,19+,20-,21+,22-/m1/s1.
What are the key properties of [(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate?
[(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate has a molecular weight of 366.54 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,6R)-6-hydroxy-2-[(1S,2S)-2-hydroxy-4-methylcyclohex-3-en-1-yl]-6,10-dimethylundec-9-en-5-yl] acetate is sourced from PubChem (CID 72946112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).