[(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate

C20H26O8 — CID 162897233

IUPAC[(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@@H]2[C@@]3(C)O[C@H]3[C@@H]3OC(=O)[C@@H](CO)[C@H]3[C@H](O)[C@]23O[C@]13C
InChIInChI=1S/C20H26O8/c1-5-8(2)16(23)25-11-6-10-18(3)15(27-18)13-12(9(7-21)17(24)26-13)14(22)20(10)19(11,4)28-20/h5,9-15,21-22H,6-7H2,1-4H3/b8-5+/t9-,10+,11-,12+,13+,14-,15-,18+,19+,20+/m0/s1
InChIKeyCEWJOPKSFGXYQJ-QXHLJALSSA-N
MW394.42 g/mol
LogP0.09
Rot. Bonds3

About [(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate

[(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate (PubChem CID 162897233) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is [(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate
PubChem CID162897233
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name[(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@@H]2[C@@]3(C)O[C@H]3[C@@H]3OC(=O)[C@@H](CO)[C@H]3[C@H](O)[C@]23O[C@]13C
InChIInChI=1S/C20H26O8/c1-5-8(2)16(23)25-11-6-10-18(3)15(27-18)13-12(9(7-21)17(24)26-13)14(22)20(10)19(11,4)28-20/h5,9-15,21-22H,6-7H2,1-4H3/b8-5+/t9-,10+,11-,12+,13+,14-,15-,18+,19+,20+/m0/s1
InChIKeyCEWJOPKSFGXYQJ-QXHLJALSSA-N
XLogP0.09
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2S,4R,6R,9S,10S,11S)-1,6-dimethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-7-oxo-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162947105
[(1S,2R,4R,8R,10S,11R,12S)-8-acetyloxy-12-(hydroxymethyl)-4,8-dimethyl-7,13-dioxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] acetate
CID 162862572
(5,9,14-trimethyl-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl) 2-methylbut-2-enoate
CID 162920255
[(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 132582897
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-2-acetyloxy-11,12-dihydroxy-2,6,11-trimethyl-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
CID 14021443
[(1S,6R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 67990971
[(1R,2E,4R,11S,12S)-1-acetyloxy-7-(acetyloxymethyl)-2,11-dimethyl-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,7-dien-12-yl] (E)-2-methylbut-2-enoate
CID 163045998
[6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 163047498
[(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162949645
(4-acetyloxy-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,8a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate
CID 162941413
[(1R,2S,4S,6S,8R,9R,11S)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 163052641
[(1S,4R,6R,9S,11R)-8-hydroxy-9-(hydroxymethyl)-4-methyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradecan-2-yl] (Z)-2-methylbut-2-enoate
CID 177427143

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate (CID 162897233) is [(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C[C@@H]2[C@@]3(C)O[C@H]3[C@@H]3OC(=O)[C@@H](CO)[C@H]3[C@H](O)[C@]23O[C@]13C.
What is the InChIKey of [(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate?
The InChIKey is CEWJOPKSFGXYQJ-QXHLJALSSA-N. The full InChI is InChI=1S/C20H26O8/c1-5-8(2)16(23)25-11-6-10-18(3)15(27-18)13-12(9(7-21)17(24)26-13)14(22)20(10)19(11,4)28-20/h5,9-15,21-22H,6-7H2,1-4H3/b8-5+/t9-,10+,11-,12+,13+,14-,15-,18+,19+,20+/m0/s1.
What are the key properties of [(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate?
[(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate has a molecular weight of 394.42 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162897233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).