[(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate

C35H40O8 — CID 163053292

IUPAC[(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2[C@@H]3[C@]4(C)C=C[C@]3(C[C@]43C(=O)O[C@@H]4[C@@H]5C(C)=CC(=O)C5=C(C)C[C@H](OC(=O)C=C(C)C)[C@H]43)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C35H40O8/c1-16(2)12-23(37)41-22-14-18(4)24-21(36)13-17(3)25(24)28-26(22)35(31(39)43-28)15-34-11-10-32(35,6)29(34)27-20(8-9-33(34,7)40)19(5)30(38)42-27/h10-13,20,22,25-29,40H,5,8-9,14-15H2,1-4,6-7H3/t20-,22-,25+,26+,27-,28+,29+,32-,33+,34+,35-/m0/s1
InChIKeyCXNZHHWXJRMDBV-KDBRSGPFSA-N
MW588.70 g/mol
LogP4.48
Rot. Bonds2

About [(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate

[(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate (PubChem CID 163053292) has the molecular formula C35H40O8 and a molecular weight of 588.70 g/mol. Its IUPAC name is [(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate
PubChem CID163053292
Molecular FormulaC35H40O8
Molecular Weight588.70 g/mol
Exact Mass588.27
IUPAC Name[(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate
SMILESC=C1C(=O)O[C@@H]2[C@@H]3[C@]4(C)C=C[C@]3(C[C@]43C(=O)O[C@@H]4[C@@H]5C(C)=CC(=O)C5=C(C)C[C@H](OC(=O)C=C(C)C)[C@H]43)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C35H40O8/c1-16(2)12-23(37)41-22-14-18(4)24-21(36)13-17(3)25(24)28-26(22)35(31(39)43-28)15-34-11-10-32(35,6)29(34)27-20(8-9-33(34,7)40)19(5)30(38)42-27/h10-13,20,22,25-29,40H,5,8-9,14-15H2,1-4,6-7H3/t20-,22-,25+,26+,27-,28+,29+,32-,33+,34+,35-/m0/s1
InChIKeyCXNZHHWXJRMDBV-KDBRSGPFSA-N
XLogP4.48
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate with MolForge

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Related Compounds

[(2'R,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (Z)-2-methylbut-2-enoate
CID 10054111
[(1'R,2'R,3S,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbutanoate
CID 10627242
(2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl) 3-methylbutanoate
CID 73208589
benzyl 2-[(2'S,4S,11'R)-2'-acetyloxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl]oxyacetate
CID 45101299
[(1'R,3S,3'S,3aR,4S,7'S,9aS,9bR,10'S,12'S)-10'-hydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5',7-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,14'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-2(11)-ene]-4-yl] acetate
CID 102450490
(10'-hydroxy-1',6,9,10'-tetramethyl-6'-methylidene-2,5',7-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,14'-4-oxatetracyclo[10.2.1.02,11.03,7]pentadec-2(11)-ene]-4-yl) acetate
CID 72663859
[(3S,3aR,4S,9aR,9bS)-3,6,9-trimethyl-3-(3-methylbut-2-enoyloxy)-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 163045970
[(3S,3aR,4S,9aR,9bR)-3,6,9-trimethyl-3-[(E)-2-methylbut-2-enoyl]oxy-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 40854301
[(3S,3aS,4S,9aR,9bS)-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162872793
[(3aR,4S,8aR,9S,9aR)-9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl] 3-methylbut-2-enoate
CID 38357098
(3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 162859899
[(1'R,2'R,3R,6R,6'R,9'S,9bR)-2',6-dihydroxy-2',6,9,11'-tetramethyl-2,7'-dioxo-6'-(piperidin-1-ylmethyl)spiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] acetate
CID 18397976

Frequently Asked Questions

What is the IUPAC name of [(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate?
The IUPAC name of [(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate (CID 163053292) is [(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate?
The canonical SMILES for [(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate is C=C1C(=O)O[C@@H]2[C@@H]3[C@]4(C)C=C[C@]3(C[C@]43C(=O)O[C@@H]4[C@@H]5C(C)=CC(=O)C5=C(C)C[C@H](OC(=O)C=C(C)C)[C@H]43)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of [(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate?
The InChIKey is CXNZHHWXJRMDBV-KDBRSGPFSA-N. The full InChI is InChI=1S/C35H40O8/c1-16(2)12-23(37)41-22-14-18(4)24-21(36)13-17(3)25(24)28-26(22)35(31(39)43-28)15-34-11-10-32(35,6)29(34)27-20(8-9-33(34,7)40)19(5)30(38)42-27/h10-13,20,22,25-29,40H,5,8-9,14-15H2,1-4,6-7H3/t20-,22-,25+,26+,27-,28+,29+,32-,33+,34+,35-/m0/s1.
What are the key properties of [(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate?
[(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate has a molecular weight of 588.70 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2'R,3R,3aR,4S,5'S,9'S,9aR,9bR,10'R,11'S)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 163053292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).