[(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate

C22H30O8 — CID 162850021

IUPAC[(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23C[C@H]4[C@@H](C[C@@H](C)[C@H]12)OC(=O)[C@@]4(COC(C)=O)O3
InChIInChI=1S/C22H30O8/c1-6-11(2)18(24)28-16-9-20(5,26)22-8-14-15(7-12(3)17(16)22)29-19(25)21(14,30-22)10-27-13(4)23/h6,12,14-17,26H,7-10H2,1-5H3/b11-6+/t12-,14+,15-,16+,17-,20-,21+,22-/m1/s1
InChIKeyZXNPAOQPILEQMK-QOOYOOTGSA-N
MW422.47 g/mol
LogP1.68
Rot. Bonds4

About [(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate

[(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate (PubChem CID 162850021) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is [(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate
PubChem CID162850021
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name[(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23C[C@H]4[C@@H](C[C@@H](C)[C@H]12)OC(=O)[C@@]4(COC(C)=O)O3
InChIInChI=1S/C22H30O8/c1-6-11(2)18(24)28-16-9-20(5,26)22-8-14-15(7-12(3)17(16)22)29-19(25)21(14,30-22)10-27-13(4)23/h6,12,14-17,26H,7-10H2,1-5H3/b11-6+/t12-,14+,15-,16+,17-,20-,21+,22-/m1/s1
InChIKeyZXNPAOQPILEQMK-QOOYOOTGSA-N
XLogP1.68
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-6-(acetyloxy)-4-(butanoyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-2-oxododecahydroazuleno[4,5-b]furan-8-yl (2Z)-2-methylbut-2-enoate
CID 11706171
[(3S,3aR,6aS,8R,9S,9aR,9bR)-8-acetyloxy-9-hydroxy-3,9-dimethyl-6-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] (Z)-2-methylbut-2-enoate
CID 11995472
[(3S,3aR,6aS,8R,9S,9aR,9bR)-8-acetyloxy-9-hydroxy-3,9-dimethyl-6-methylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3-yl] (E)-2-methylbut-2-enoate
CID 11995579
[(1S,3aR,5R,5aS,6S,8S,8aS,9aS)-1,8-dihydroxy-1-(hydroxymethyl)-5,8a-dimethyl-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (E)-2-methylbut-2-enoate
CID 14527107
[(3S,3aR,4S,6S,6aS,8R,9R,9aR,9bS)-4-butanoyloxy-6-ethoxy-3,3a-dihydroxy-3,6,9-trimethyl-2-oxo-4,5,6a,7,8,9,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] (Z)-2-methylbut-2-enoate
CID 11555050
[(3aS,4S,5R,6aR,9S,9aS,9bS)-9-hydroxy-9-(hydroxymethyl)-5-methoxy-3-methylidene-2,6-dioxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 164614818
[(3aS,4S,5R,6aR,9S,9aS,9bS)-9-hydroxy-9-(hydroxymethyl)-5-methoxy-3-methylidene-2,6-dioxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 164615158
[(1R,2R,4S,5R,6S,9S,10R,11S,13S)-2,10,11-trihydroxy-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 14021392
[(1S,2S,5S,6R,7S,9R,10R,11R,13S,14S)-9,10,14-trihydroxy-5,9,14-trimethyl-4-oxo-3,12-dioxatetracyclo[8.4.0.02,6.011,13]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
CID 14021410
[(1S,2R,4S,5R,6S,9S,10S,11S,12S,13R)-12-acetyloxy-2,11-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 14021439
[(1R,2R,4S,5R,6R,8R,11R,12S)-2-hydroxy-11-(hydroxymethyl)-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate
CID 14527105
[(1R,2S,3S,6S,7S,8S,9R,10R,13S)-9-hydroxy-6-(methoxymethyl)-13-methyl-5,11-dioxo-4,12-dioxatetracyclo[8.5.0.02,13.03,7]pentadecan-8-yl] (Z)-2-methylbut-2-enoate
CID 100984359

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate (CID 162850021) is [(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(O)[C@@]23C[C@H]4[C@@H](C[C@@H](C)[C@H]12)OC(=O)[C@@]4(COC(C)=O)O3.
What is the InChIKey of [(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate?
The InChIKey is ZXNPAOQPILEQMK-QOOYOOTGSA-N. The full InChI is InChI=1S/C22H30O8/c1-6-11(2)18(24)28-16-9-20(5,26)22-8-14-15(7-12(3)17(16)22)29-19(25)21(14,30-22)10-27-13(4)23/h6,12,14-17,26H,7-10H2,1-5H3/b11-6+/t12-,14+,15-,16+,17-,20-,21+,22-/m1/s1.
What are the key properties of [(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate?
[(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate has a molecular weight of 422.47 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R,6R,8R,11R,12S)-11-(acetyloxymethyl)-2-hydroxy-2,6-dimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162850021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).