methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate

C20H30O6 — CID 122177321

IUPACmethyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate
SMILESCOC(=O)C(C)CCC[C@]1(C)CC[C@]2(O1)C(=O)C(C)=C(C)[C@@]2(O)C(C)=O
InChIInChI=1S/C20H30O6/c1-12(17(23)25-6)8-7-9-18(5)10-11-19(26-18)16(22)13(2)14(3)20(19,24)15(4)21/h12,24H,7-11H2,1-6H3/t12?,18-,19+,20-/m1/s1
InChIKeyLJFZOPZOHLVRSE-GLZHBUQZSA-N
MW366.45 g/mol
LogP2.51
Rot. Bonds6

About methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate

methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate (PubChem CID 122177321) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate
PubChem CID122177321
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Namemethyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate
SMILESCOC(=O)C(C)CCC[C@]1(C)CC[C@]2(O1)C(=O)C(C)=C(C)[C@@]2(O)C(C)=O
InChIInChI=1S/C20H30O6/c1-12(17(23)25-6)8-7-9-18(5)10-11-19(26-18)16(22)13(2)14(3)20(19,24)15(4)21/h12,24H,7-11H2,1-6H3/t12?,18-,19+,20-/m1/s1
InChIKeyLJFZOPZOHLVRSE-GLZHBUQZSA-N
XLogP2.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,5R,9S)-9-Acetyl-9-hydroxy-2,7,8-trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-1-oxaspiro[4.4]non-7-en-6-one
CID 73821792
Alpha-Tocospiro A
CID 21674156
(2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione
CID 118721519
(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one
CID 21674157
(2S,5R,9S)-9-acetyl-9-hydroxy-7,8-dimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one
CID 71452249
sinulochmodin B
CID 21778244
(3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 23267278
(3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 102027676
9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 13818989
6-Hydroxy-2,6,8,9-tetramethyl-2-(4,8,12-trimethyltridecyl)-1-oxaspiro[4.5]dec-8-ene-7,10-dione
CID 163043564
(3R,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 13818988
(3R,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 162976899

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate?
The IUPAC name of methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate (CID 122177321) is methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate.
What is the SMILES notation for methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate?
The canonical SMILES for methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate is COC(=O)C(C)CCC[C@]1(C)CC[C@]2(O1)C(=O)C(C)=C(C)[C@@]2(O)C(C)=O.
What is the InChIKey of methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate?
The InChIKey is LJFZOPZOHLVRSE-GLZHBUQZSA-N. The full InChI is InChI=1S/C20H30O6/c1-12(17(23)25-6)8-7-9-18(5)10-11-19(26-18)16(22)13(2)14(3)20(19,24)15(4)21/h12,24H,7-11H2,1-6H3/t12?,18-,19+,20-/m1/s1.
What are the key properties of methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate?
methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate has a molecular weight of 366.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate is sourced from PubChem (CID 122177321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).