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

C41H44O10 — CID 45101299

About 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

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 (PubChem CID 45101299) has the molecular formula C41H44O10 and a molecular weight of 696.79 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 45101299
• Molecular Formula: C41H44O10
• Molecular Weight: 696.79 g/mol
• Exact Mass: 696.29
• IUPAC Name: 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
• SMILES: C=C1C(=O)OC2C1CC[C@](C)(OC(C)=O)C13C=C[C@](C)(C21)C1(C3)C(=O)OC2C3C(C)=CC(=O)C3=C(C)CC(OCC(=O)OCc3ccccc3)C21
• InChI: InChI=1S/C41H44O10/c1-21-16-27(43)30-22(2)17-28(47-19-29(44)48-18-25-10-8-7-9-11-25)32-34(31(21)30)50-37(46)41(32)20-40-15-14-38(41,5)35(40)33-26(23(3)36(45)49-33)12-13-39(40,6)51-24(4)42/h7-11,14-16,26,28,31-35H,3,12-13,17-20H2,1-2,4-6H3/t26?,28?,31?,32?,33?,34?,35?,38-,39+,40?,41?/m1/s1
• InChIKey: UYPCBXUDYWPGHA-ANGHKIKVSA-N
• XLogP: 5.30
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.79
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C1C(=O)OC2C1CC[C@](C)(OC(C)=O)C13C=C[C@](C)(C21)C1(C3)C(=O)OC2C3C(C)=CC(=O)C3=C(C)CC(OCC(=O)OCc3ccccc3)C21.

What is the InChIKey of 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?

The InChIKey is UYPCBXUDYWPGHA-ANGHKIKVSA-N. The full InChI is InChI=1S/C41H44O10/c1-21-16-27(43)30-22(2)17-28(47-19-29(44)48-18-25-10-8-7-9-11-25)32-34(31(21)30)50-37(46)41(32)20-40-15-14-38(41,5)35(40)33-26(23(3)36(45)49-33)12-13-39(40,6)51-24(4)42/h7-11,14-16,26,28,31-35H,3,12-13,17-20H2,1-2,4-6H3/t26?,28?,31?,32?,33?,34?,35?,38-,39+,40?,41?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 696.79 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 45101299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).