methyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C19H28O5 — CID 6439886

IUPACmethyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(C)C(/C=C/C(C)=C/CCC(C)O)=C(C)C(=O)CC1O
InChIInChI=1S/C19H28O5/c1-12(7-6-8-13(2)20)9-10-15-14(3)16(21)11-17(22)19(15,4)18(23)24-5/h7,9-10,13,17,20,22H,6,8,11H2,1-5H3/b10-9+,12-7+
InChIKeyBLHVPPCTMAQRTP-YQDZKPHZSA-N
MW336.43 g/mol
LogP2.48
Rot. Bonds6

About methyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

methyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 6439886) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is methyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID6439886
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Namemethyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1(C)C(/C=C/C(C)=C/CCC(C)O)=C(C)C(=O)CC1O
InChIInChI=1S/C19H28O5/c1-12(7-6-8-13(2)20)9-10-15-14(3)16(21)11-17(22)19(15,4)18(23)24-5/h7,9-10,13,17,20,22H,6,8,11H2,1-5H3/b10-9+,12-7+
InChIKeyBLHVPPCTMAQRTP-YQDZKPHZSA-N
XLogP2.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3R,4S,5S,7R,9E,11R,12R)-12-Ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione
CID 5282031
L 669262
CID 131221
(3R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxy-5-oxoheptanoic acid
CID 13891293
(E,3R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 44298531
3-Hydroxy-7-[6-hydroxy-2-methyl-8-(2-methyl-butyryloxy)-1,2,6,7,8,8a-hexahydro-naphthalen-1-yl]-5-oxo-heptanoic acid
CID 44303231
12-Ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 174243
Methyl 2-((1E),(3Z)-3-methyl-7-oxoocta-1,3-dienyl)-1,3-dimethyl-4-oxocyclohex-2-enyl-1-carboxylate
CID 13871791
Trisporic acid
CID 6450220
2-Cyclohexene-1-carboxylic acid, 2-(4-carboxy-3-methyl-1,3-butadienyl)-1,3-dimethyl-4-oxo-, (E,E)-
CID 6446851
Methyl trisporate B
CID 5363311
methyl (1S)-1,3-dimethyl-2-[(1E,3Z)-3-methyl-7-oxoocta-1,3-dienyl]-4-oxocyclohex-2-ene-1-carboxylate
CID 13871792
(4S,5S,7S,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,7,9,15-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6,10-trione
CID 15038536

Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 6439886) is methyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is COC(=O)C1(C)C(/C=C/C(C)=C/CCC(C)O)=C(C)C(=O)CC1O.
What is the InChIKey of methyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is BLHVPPCTMAQRTP-YQDZKPHZSA-N. The full InChI is InChI=1S/C19H28O5/c1-12(7-6-8-13(2)20)9-10-15-14(3)16(21)11-17(22)19(15,4)18(23)24-5/h7,9-10,13,17,20,22H,6,8,11H2,1-5H3/b10-9+,12-7+.
What are the key properties of methyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?
methyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-2-[(1E,3E)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 6439886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).