methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate

C18H26O5 — CID 162410729

IUPACmethyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)C1=CC=CC=C([C@@H](O)CCCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26O5/c1-18(2,3)23-16(20)11-7-10-15(19)13-8-5-6-9-14(12-13)17(21)22-4/h5-6,8-9,15,19H,7,10-12H2,1-4H3/t15-/m0/s1
InChIKeyDDNFYOUIQZATMJ-HNNXBMFYSA-N
MW322.40 g/mol
LogP2.85
Rot. Bonds6

About methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate

methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 162410729) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate
PubChem CID162410729
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate
SMILESCOC(=O)C1=CC=CC=C([C@@H](O)CCCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26O5/c1-18(2,3)23-16(20)11-7-10-15(19)13-8-5-6-9-14(12-13)17(21)22-4/h5-6,8-9,15,19H,7,10-12H2,1-4H3/t15-/m0/s1
InChIKeyDDNFYOUIQZATMJ-HNNXBMFYSA-N
XLogP2.85
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate 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

(1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid
CID 71770417
5S,6S-epoxy-18R-HEPE
CID 53477460
5,6-Ep-15S-HETE
CID 11954060
5S,6-Ep-18S-HEPE
CID 52921895
Isoxeniolide A
CID 12082166
dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate
CID 73350687
5(S),6(S)-epoxy-18(R)-hydroxy-(7E,9E,11Z,14Z,16E)-icosapentaenoate
CID 121225530
4-{(2S,3S)-3-[(1E,3E,5Z,8Z,10E)-12-hydroxytetradeca-1,3,5,8,10-pentaen-1-yl]oxiran-2-yl}butanoate
CID 122198255
(5S,6S)-epoxy-(18S)-hydroxy-(7E,9E,11Z,14Z,16E)-eicosapentaenoate
CID 124202386
(4E,4aS,7Z,9R,11aR)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
CID 101067109
(4E,4aS,7E,9R,11aS)-9-hydroxy-4-[(E)-4-hydroxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
CID 162905331
(4E,4aS,7E,9S,11aR)-9-hydroxy-4-[(E)-4-methoxy-4-methylpent-2-enylidene]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-3-one
CID 162919843

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate (CID 162410729) is methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate is COC(=O)C1=CC=CC=C([C@@H](O)CCCC(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is DDNFYOUIQZATMJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26O5/c1-18(2,3)23-16(20)11-7-10-15(19)13-8-5-6-9-14(12-13)17(21)22-4/h5-6,8-9,15,19H,7,10-12H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate?
methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 162410729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).