[(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

C32H36O8 — CID 102450490

About [(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

[(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 (PubChem CID 102450490) has the molecular formula C32H36O8 and a molecular weight of 548.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 102450490
• Molecular Formula: C32H36O8
• Molecular Weight: 548.63 g/mol
• Exact Mass: 548.24
• IUPAC Name: [(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
• SMILES: C=C1C(=O)O[C@@H]2C3=C([C@@H]4C[C@@]5(C(=O)O[C@@H]6[C@H]7C(C)=CC(=O)C7=C(C)C[C@H](OC(C)=O)[C@H]65)[C@]3(C)C4)[C@@](C)(O)CC[C@@H]12
• InChI: 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/t17-,18-,20-,22-,24+,26-,27+,30+,31-,32+/m0/s1
• InChIKey: LXPAYRSNSZOZMG-XRQNAMEGSA-N
• XLogP: 3.68
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.63
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C=C1C(=O)O[C@@H]2C3=C([C@@H]4C[C@@]5(C(=O)O[C@@H]6[C@H]7C(C)=CC(=O)C7=C(C)C[C@H](OC(C)=O)[C@H]65)[C@]3(C)C4)[C@@](C)(O)CC[C@@H]12.

What is the InChIKey of [(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?

The InChIKey is LXPAYRSNSZOZMG-XRQNAMEGSA-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/t17-,18-,20-,22-,24+,26-,27+,30+,31-,32+/m0/s1.

What are the key properties of [(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?

[(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 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 [(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 is sourced from PubChem (CID 102450490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).