methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate

C19H32O8 — CID 162697119

IUPACmethyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate
SMILESCOC(=O)C[C@](O)(C/C=C/COC1CC(CO)C(O)C1O)C(=O)C(C)(C)C
InChIInChI=1S/C19H32O8/c1-18(2,3)17(24)19(25,10-14(21)26-4)7-5-6-8-27-13-9-12(11-20)15(22)16(13)23/h5-6,12-13,15-16,20,22-23,25H,7-11H2,1-4H3/b6-5+/t12?,13?,15?,16?,19-/m1/s1
InChIKeyQHPDHNZNCTXWPQ-ANOVWBGQSA-N
MW388.46 g/mol
LogP-0.04
Rot. Bonds9

About methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate

methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate (PubChem CID 162697119) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate.

Molecular Properties

Compound Namemethyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate
PubChem CID162697119
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Namemethyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate
SMILESCOC(=O)C[C@](O)(C/C=C/COC1CC(CO)C(O)C1O)C(=O)C(C)(C)C
InChIInChI=1S/C19H32O8/c1-18(2,3)17(24)19(25,10-14(21)26-4)7-5-6-8-27-13-9-12(11-20)15(22)16(13)23/h5-6,12-13,15-16,20,22-23,25H,7-11H2,1-4H3/b6-5+/t12?,13?,15?,16?,19-/m1/s1
InChIKeyQHPDHNZNCTXWPQ-ANOVWBGQSA-N
XLogP-0.04
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (E,2S)-2-hydroxy-2-(methylcarbamoyl)-6-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhex-4-enoate
CID 155120609
methyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate
CID 162697106
3-O-[(1S,18S,19R)-17-methoxy-5,7-dioxa-13-azapentacyclo[11.5.1.02,10.04,8.016,19]nonadeca-2,4(8),9,16-tetraen-18-yl] 1-O-methyl (2R)-2-hydroxy-2-[(E)-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enyl]propanedioate
CID 143906442
2-methyl-4-[2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxybut-2-enenitrile
CID 162834255
4-(hydroxymethyl)-6-methoxycyclohexane-1,2,3-triol;methane
CID 159534501
(1R,2S,3R,4R,6R)-4-(hydroxymethyl)-6-octoxycyclohexane-1,2,3-triol
CID 10469479
N-[(1R,2R,3S,4R)-2,3-dihydroxy-4-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxy]cyclohexyl]propanamide
CID 164782122
4-(hydroxymethyl)-6-[(2,3,4-trihydroxy-5-propan-2-ylcyclohexyl)methoxy]cyclohexane-1,2,3-triol
CID 161359179
methyl 3-cyclopentyl-3-hydroxypent-4-enoate
CID 58764239
(1S,2S,3S,5R)-3-(hydroxymethyl)-5-phenylmethoxycyclopentane-1,2-diol
CID 125479341
azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate
CID 162720781
(1R,2S,4R)-4-[(E,2S,3R)-2-amino-3-hydroxyhex-4-enoxy]-6-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 163477548

Frequently Asked Questions

What is the IUPAC name of methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate?
The IUPAC name of methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate (CID 162697119) is methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate.
What is the SMILES notation for methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate?
The canonical SMILES for methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate is COC(=O)C[C@](O)(C/C=C/COC1CC(CO)C(O)C1O)C(=O)C(C)(C)C.
What is the InChIKey of methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate?
The InChIKey is QHPDHNZNCTXWPQ-ANOVWBGQSA-N. The full InChI is InChI=1S/C19H32O8/c1-18(2,3)17(24)19(25,10-14(21)26-4)7-5-6-8-27-13-9-12(11-20)15(22)16(13)23/h5-6,12-13,15-16,20,22-23,25H,7-11H2,1-4H3/b6-5+/t12?,13?,15?,16?,19-/m1/s1.
What are the key properties of methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate?
methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate has a molecular weight of 388.46 g/mol, XLogP of -0.04, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate is sourced from PubChem (CID 162697119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).