[(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] (Z)-2-methylbut-2-enoate

C20H28O7 — CID 163090463

IUPAC[(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] (Z)-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(CO)O3
InChIInChI=1S/C20H28O7/c1-5-10(2)16(22)25-14-8-18(4,24)20-7-12-13(6-11(3)15(14)20)26-17(23)19(12,9-21)27-20/h5,11-15,21,24H,6-9H2,1-4H3/b10-5-/t11-,12+,13-,14+,15-,18-,19+,20-/m1/s1
InChIKeyDUXSVGFBRFRXFC-DUXDYRSUSA-N
MW380.44 g/mol
LogP1.11
Rot. Bonds3

About [(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] (Z)-2-methylbut-2-enoate

[(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] (Z)-2-methylbut-2-enoate (PubChem CID 163090463) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(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] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(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] (Z)-2-methylbut-2-enoate
PubChem CID163090463
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[(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] (Z)-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(CO)O3
InChIInChI=1S/C20H28O7/c1-5-10(2)16(22)25-14-8-18(4,24)20-7-12-13(6-11(3)15(14)20)26-17(23)19(12,9-21)27-20/h5,11-15,21,24H,6-9H2,1-4H3/b10-5-/t11-,12+,13-,14+,15-,18-,19+,20-/m1/s1
InChIKeyDUXSVGFBRFRXFC-DUXDYRSUSA-N
XLogP1.11
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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] (Z)-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
[(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
[(3aS,4S,5R,6S,6aR,9S,9aS,9bS)-6-formyl-5,9-dihydroxy-9-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 100984363
[(1R,2R,4S,5R,6R,8R,11S,12S)-2-hydroxy-2,6,11-trimethyl-10-oxo-9,14-dioxatetracyclo[9.2.1.01,5.08,12]tetradecan-4-yl] (Z)-2-methylbut-2-enoate
CID 101526593

Frequently Asked Questions

What is the IUPAC name of [(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] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(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] (Z)-2-methylbut-2-enoate (CID 163090463) is [(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] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(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] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(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] (Z)-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(CO)O3.
What is the InChIKey of [(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] (Z)-2-methylbut-2-enoate?
The InChIKey is DUXSVGFBRFRXFC-DUXDYRSUSA-N. The full InChI is InChI=1S/C20H28O7/c1-5-10(2)16(22)25-14-8-18(4,24)20-7-12-13(6-11(3)15(14)20)26-17(23)19(12,9-21)27-20/h5,11-15,21,24H,6-9H2,1-4H3/b10-5-/t11-,12+,13-,14+,15-,18-,19+,20-/m1/s1.
What are the key properties of [(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] (Z)-2-methylbut-2-enoate?
[(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] (Z)-2-methylbut-2-enoate has a molecular weight of 380.44 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163090463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).