methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate

C20H32O5 — CID 10831839

IUPACmethyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate
SMILESCCCC[C@]1([C@H](O)/C=C/C(C)=C/C(=O)OC)CCC2(CCCCO2)O1
InChIInChI=1S/C20H32O5/c1-4-5-10-19(12-13-20(25-19)11-6-7-14-24-20)17(21)9-8-16(2)15-18(22)23-3/h8-9,15,17,21H,4-7,10-14H2,1-3H3/b9-8+,16-15+/t17-,19-,20?/m1/s1
InChIKeyWNCRPMXVRLKUSS-TXUONKIPSA-N
MW352.47 g/mol
LogP3.66
Rot. Bonds7

About methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate

methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate (PubChem CID 10831839) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate
PubChem CID10831839
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namemethyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate
SMILESCCCC[C@]1([C@H](O)/C=C/C(C)=C/C(=O)OC)CCC2(CCCCO2)O1
InChIInChI=1S/C20H32O5/c1-4-5-10-19(12-13-20(25-19)11-6-7-14-24-20)17(21)9-8-16(2)15-18(22)23-3/h8-9,15,17,21H,4-7,10-14H2,1-3H3/b9-8+,16-15+/t17-,19-,20?/m1/s1
InChIKeyWNCRPMXVRLKUSS-TXUONKIPSA-N
XLogP3.66
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-trimethylsilylethyl (2E,4E,6S)-6-[(2R,5S,8S,9R)-9-[(2E,4E,6S,7S)-6,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethylocta-2,4-dienyl]-2-butyl-8-methyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate
CID 11094091
(4S,5S)-10-[(2R,5S,8S,9R)-2-butyl-2-(5-carboxy-1-methoxy-4-methylpenta-2,4-dienyl)-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
CID 90870031
(2-butyloxan-2-yl)-dimethylsilane
CID 123761011
4-O-[(2S,3R,6S,8R,9S)-3-butyl-8-(6-hydroxy-3-methyl-6-phenylhexa-2,4-dienyl)-2-(5-methoxy-3-methyl-5-oxopenta-1,3-dienyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-3-yl] 1-O-methyl butanedioate
CID 90934564
dimethyl-(2-nonadecyloxan-2-yl)silane
CID 123381565
methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate
CID 71732531
2-pentyloxan-2-ol
CID 10035063
methyl 2-butyloxirane-2-carboxylate
CID 18471262
diethyl (6R)-1,7-dioxaspiro[5.5]undecane-4,4-dicarboxylate
CID 134998609
2-butyl-2-methyloxane
CID 13494550
methyl (Z)-3-methyloct-2-enoate
CID 14332772
[(4S,6R)-6-hydroxy-1-[(4R)-4-methyl-1,5-dioxaspiro[5.5]undecan-4-yl]heptan-4-yl] acetate
CID 11221571

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate (CID 10831839) is methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate is CCCC[C@]1([C@H](O)/C=C/C(C)=C/C(=O)OC)CCC2(CCCCO2)O1.
What is the InChIKey of methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate?
The InChIKey is WNCRPMXVRLKUSS-TXUONKIPSA-N. The full InChI is InChI=1S/C20H32O5/c1-4-5-10-19(12-13-20(25-19)11-6-7-14-24-20)17(21)9-8-16(2)15-18(22)23-3/h8-9,15,17,21H,4-7,10-14H2,1-3H3/b9-8+,16-15+/t17-,19-,20?/m1/s1.
What are the key properties of methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate?
methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate has a molecular weight of 352.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6R)-6-[(2R)-2-butyl-1,10-dioxaspiro[4.5]decan-2-yl]-6-hydroxy-3-methylhexa-2,4-dienoate is sourced from PubChem (CID 10831839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).