[(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate

C14H26O6 — CID 139210700

IUPAC[(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate
SMILESCOCO[C@@H](C/C=C/COC(=O)C(C)(C)C)[C@H](O)CO
InChIInChI=1S/C14H26O6/c1-14(2,3)13(17)19-8-6-5-7-12(11(16)9-15)20-10-18-4/h5-6,11-12,15-16H,7-10H2,1-4H3/b6-5+/t11-,12+/m1/s1
InChIKeyURKDTLLCKFWRRC-AIIUZBJTSA-N
MW290.36 g/mol
LogP0.86
Rot. Bonds9

About [(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate

[(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate (PubChem CID 139210700) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is [(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate
PubChem CID139210700
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name[(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate
SMILESCOCO[C@@H](C/C=C/COC(=O)C(C)(C)C)[C@H](O)CO
InChIInChI=1S/C14H26O6/c1-14(2,3)13(17)19-8-6-5-7-12(11(16)9-15)20-10-18-4/h5-6,11-12,15-16H,7-10H2,1-4H3/b6-5+/t11-,12+/m1/s1
InChIKeyURKDTLLCKFWRRC-AIIUZBJTSA-N
XLogP0.86
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134855351
[(E,2S)-7-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-6-en-2-yl] acetate
CID 134858909
[(E,3R)-9-ethoxycarbonyloxy-3-hydroxy-5-methylidenenon-7-enyl] 2,2-dimethylpropanoate
CID 134943509
(3-hydroxy-4-iodo-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl 2,2-dimethylpropanoate
CID 135006111
(3-hydroxy-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 135078442
ethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 138968205
Methyl (2e,5s,6r)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enoate
CID 139210657
methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate
CID 10001517
methyl (5Z,8Z)-9-[(4S,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate
CID 10047065
ethyl (E,5S)-6-hydroxy-5-(2-methoxyethoxymethoxy)hex-2-enoate
CID 11737094
[(E,2R,3S)-3-acetyloxy-2-hydroxy-6,6-dimethoxyhex-4-enyl] acetate
CID 21626938
ethyl (Z)-5-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 11043441

Frequently Asked Questions

What is the IUPAC name of [(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate (CID 139210700) is [(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate is COCO[C@@H](C/C=C/COC(=O)C(C)(C)C)[C@H](O)CO.
What is the InChIKey of [(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is URKDTLLCKFWRRC-AIIUZBJTSA-N. The full InChI is InChI=1S/C14H26O6/c1-14(2,3)13(17)19-8-6-5-7-12(11(16)9-15)20-10-18-4/h5-6,11-12,15-16H,7-10H2,1-4H3/b6-5+/t11-,12+/m1/s1.
What are the key properties of [(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate?
[(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 290.36 g/mol, XLogP of 0.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S,6R)-6,7-dihydroxy-5-(methoxymethoxy)hept-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139210700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).