[(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate

C36H48O9 — CID 51031747

IUPAC[(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@]34C[C@]5(C(=O)O[C@H]6CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)C(C)C)[C@H]65)[C@H](C(C)=C3C[C@@H]12)C4OC(C)=O
InChIInChI=1S/C36H48O9/c1-16(2)32(39)45-30-27(17(3)10-9-11-37)18(4)12-26-29(30)36(34(41)44-26)15-35-19(5)13-25-23(20(6)33(40)43-25)14-24(35)21(7)28(36)31(35)42-22(8)38/h16-17,19,23,25-26,28-31,37H,6,9-15H2,1-5,7-8H3/t17-,19-,23+,25-,26+,28-,29+,30+,31?,35-,36+/m1/s1
InChIKeyLYEZULCBCBBEMM-JWOVCJJXSA-N
MW624.77 g/mol
LogP5.01
Rot. Bonds7

About [(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate

[(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate (PubChem CID 51031747) has the molecular formula C36H48O9 and a molecular weight of 624.77 g/mol. Its IUPAC name is [(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate
PubChem CID51031747
Molecular FormulaC36H48O9
Molecular Weight624.77 g/mol
Exact Mass624.33
IUPAC Name[(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2C[C@@H](C)[C@]34C[C@]5(C(=O)O[C@H]6CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)C(C)C)[C@H]65)[C@H](C(C)=C3C[C@@H]12)C4OC(C)=O
InChIInChI=1S/C36H48O9/c1-16(2)32(39)45-30-27(17(3)10-9-11-37)18(4)12-26-29(30)36(34(41)44-26)15-35-19(5)13-25-23(20(6)33(40)43-25)14-24(35)21(7)28(36)31(35)42-22(8)38/h16-17,19,23,25-26,28-31,37H,6,9-15H2,1-5,7-8H3/t17-,19-,23+,25-,26+,28-,29+,30+,31?,35-,36+/m1/s1
InChIKeyLYEZULCBCBBEMM-JWOVCJJXSA-N
XLogP5.01
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylbutanoate
CID 51031748
[(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'R,15'R)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] (2S)-2-methylbutanoate
CID 124868241
[(4S)-4-acetyloxy-5-(5-acetyloxypentan-2-yl)-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl 2-methylpropanoate
CID 23843937
(8,9-diacetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl) 2-methylpropanoate
CID 14543644
[(3aS,5R,5aS,6S,8R,8aS,9S,9aR)-8,9-diacetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] 2-methylpropanoate
CID 56599133
[3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate
CID 162826275
4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate
CID 75600832
[(3aR,7aR)-5-[(2S)-5-hydroxypentan-2-yl]-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-6-yl]methyl (3R)-3-methylpentanoate
CID 163147214
[(3R,7R,9R,10R,11R,13R)-9,13-dimethyl-4-methylidene-5-oxo-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-yl] 2-methylpropanoate
CID 102296036
[(1S,2S,4R,8S,9R,12R)-12-acetyloxy-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate
CID 132587031
(8-hydroxy-5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-7-yl) acetate
CID 162936230
[(4S)-4-[(3aR,4S,7aR)-4-acetyloxy-5-chloro-3,6-dimethylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate
CID 164623290

Frequently Asked Questions

What is the IUPAC name of [(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate?
The IUPAC name of [(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate (CID 51031747) is [(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate?
The canonical SMILES for [(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2C[C@@H](C)[C@]34C[C@]5(C(=O)O[C@H]6CC(C)=C([C@H](C)CCCO)[C@H](OC(=O)C(C)C)[C@H]65)[C@H](C(C)=C3C[C@@H]12)C4OC(C)=O.
What is the InChIKey of [(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate?
The InChIKey is LYEZULCBCBBEMM-JWOVCJJXSA-N. The full InChI is InChI=1S/C36H48O9/c1-16(2)32(39)45-30-27(17(3)10-9-11-37)18(4)12-26-29(30)36(34(41)44-26)15-35-19(5)13-25-23(20(6)33(40)43-25)14-24(35)21(7)28(36)31(35)42-22(8)38/h16-17,19,23,25-26,28-31,37H,6,9-15H2,1-5,7-8H3/t17-,19-,23+,25-,26+,28-,29+,30+,31?,35-,36+/m1/s1.
What are the key properties of [(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate?
[(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate has a molecular weight of 624.77 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'R,3S,3aS,4R,4'R,7aS,8'S,12'S)-15'-acetyloxy-5-[(2R)-5-hydroxypentan-2-yl]-2',6,11'-trimethyl-7'-methylidene-2,6'-dioxospiro[3a,4,7,7a-tetrahydro-1-benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-4-yl] 2-methylpropanoate is sourced from PubChem (CID 51031747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).