(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

C32H36O8 — CID 72663859

IUPAC(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
SMILESC=C1C(=O)OC2C3=C(C4CC3(C)C3(C4)C(=O)OC4C5C(C)=CC(=O)C5=C(C)CC(OC(C)=O)C43)C(C)(O)CCC12
InChIInChI=1S/C32H36O8/c1-13-9-19(34)21-14(2)10-20(38-16(4)33)24-27(22(13)21)40-29(36)32(24)12-17-11-30(32,5)25-23(17)31(6,37)8-7-18-15(3)28(35)39-26(18)25/h9,17-18,20,22,24,26-27,37H,3,7-8,10-12H2,1-2,4-6H3
InChIKeyLXPAYRSNSZOZMG-UHFFFAOYSA-N
MW548.63 g/mol
LogP3.68
Rot. Bonds1

About (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

(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 (PubChem CID 72663859) has the molecular formula C32H36O8 and a molecular weight of 548.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID72663859
Molecular FormulaC32H36O8
Molecular Weight548.63 g/mol
Exact Mass548.24
IUPAC Name(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
SMILESC=C1C(=O)OC2C3=C(C4CC3(C)C3(C4)C(=O)OC4C5C(C)=CC(=O)C5=C(C)CC(OC(C)=O)C43)C(C)(O)CCC12
InChIInChI=1S/C32H36O8/c1-13-9-19(34)21-14(2)10-20(38-16(4)33)24-27(22(13)21)40-29(36)32(24)12-17-11-30(32,5)25-23(17)31(6,37)8-7-18-15(3)28(35)39-26(18)25/h9,17-18,20,22,24,26-27,37H,3,7-8,10-12H2,1-2,4-6H3
InChIKeyLXPAYRSNSZOZMG-UHFFFAOYSA-N
XLogP3.68
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 53.68
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 (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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(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
[(3S,4S,9aS,9bR)-3,6,9-trimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 139292029
[(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)OC2C3=C(C4CC3(C)C3(C4)C(=O)OC4C5C(C)=CC(=O)C5=C(C)CC(OC(C)=O)C43)C(C)(O)CCC12.
What is the InChIKey of (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?
The InChIKey is LXPAYRSNSZOZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O8/c1-13-9-19(34)21-14(2)10-20(38-16(4)33)24-27(22(13)21)40-29(36)32(24)12-17-11-30(32,5)25-23(17)31(6,37)8-7-18-15(3)28(35)39-26(18)25/h9,17-18,20,22,24,26-27,37H,3,7-8,10-12H2,1-2,4-6H3.
What are the key properties of (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?
(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 has a molecular weight of 548.63 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 72663859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).