[(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

C37H50O9 — CID 124868241

IUPAC[(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
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@@H](C)CC)[C@H]65)[C@@H](C(C)=C3C[C@@H]12)[C@H]4OC(C)=O
InChIInChI=1S/C37H50O9/c1-9-17(2)33(40)46-31-28(18(3)11-10-12-38)19(4)13-27-30(31)37(35(42)45-27)16-36-20(5)14-26-24(21(6)34(41)44-26)15-25(36)22(7)29(37)32(36)43-23(8)39/h17-18,20,24,26-27,29-32,38H,6,9-16H2,1-5,7-8H3/t17-,18+,20+,24-,26+,27-,29-,30-,31-,32+,36+,37-/m0/s1
InChIKeyBSGBVUOHKNZIES-ODINGAGWSA-N
MW638.80 g/mol
LogP5.40
Rot. Bonds8

About [(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

[(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 (PubChem CID 124868241) has the molecular formula C37H50O9 and a molecular weight of 638.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124868241
Molecular FormulaC37H50O9
Molecular Weight638.80 g/mol
Exact Mass638.35
IUPAC Name[(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
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@@H](C)CC)[C@H]65)[C@@H](C(C)=C3C[C@@H]12)[C@H]4OC(C)=O
InChIInChI=1S/C37H50O9/c1-9-17(2)33(40)46-31-28(18(3)11-10-12-38)19(4)13-27-30(31)37(35(42)45-27)16-36-20(5)14-26-24(21(6)34(41)44-26)15-25(36)22(7)29(37)32(36)43-23(8)39/h17-18,20,24,26-27,29-32,38H,6,9-16H2,1-5,7-8H3/t17-,18+,20+,24-,26+,27-,29-,30-,31-,32+,36+,37-/m0/s1
InChIKeyBSGBVUOHKNZIES-ODINGAGWSA-N
XLogP5.40
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 55.40
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'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 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'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
(5,8a-dimethyl-3-methylidene-2-oxo-4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-yl) 2-methylbutanoate
CID 162951526
[(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
[(1S,3R,7S,9R,10S,11R,14S)-11-hydroxy-1,9-dimethyl-4-methylidene-5-oxo-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-14-yl] 2-methylbutanoate
CID 14488518
[3-ethylidene-6-methyl-2-oxo-5-(6-oxoheptan-2-yl)-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] acetate
CID 162826275
[(1S,2S,4R,8S,9R,11R,12S)-1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] (2S)-2-methylbutanoate
CID 162964877
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
(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
[(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
[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 163007841

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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@@H](C)CC)[C@H]65)[C@@H](C(C)=C3C[C@@H]12)[C@H]4OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is BSGBVUOHKNZIES-ODINGAGWSA-N. The full InChI is InChI=1S/C37H50O9/c1-9-17(2)33(40)46-31-28(18(3)11-10-12-38)19(4)13-27-30(31)37(35(42)45-27)16-36-20(5)14-26-24(21(6)34(41)44-26)15-25(36)22(7)29(37)32(36)43-23(8)39/h17-18,20,24,26-27,29-32,38H,6,9-16H2,1-5,7-8H3/t17-,18+,20+,24-,26+,27-,29-,30-,31-,32+,36+,37-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 638.80 g/mol, XLogP of 5.40, 8 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'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 is sourced from PubChem (CID 124868241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).