[(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate

C35H46O10 — CID 50987564

About [(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate

[(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate (PubChem CID 50987564) has the molecular formula C35H46O10 and a molecular weight of 626.74 g/mol. Its IUPAC name is [(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate
• PubChem CID: 50987564
• Molecular Formula: C35H46O10
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.31
• IUPAC Name: [(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate
• SMILES: C/C=C(/C)C(=O)O[C@@H]1C2OC[C@]3(C)C(OC(C)=O)CC(OC(C)=O)[C@@](C)(C23)C2CC(O)OC3C[C@@H](c4ccco4)C(C)=C3[C@@]21C
• InChI: InChI=1S/C35H46O10/c1-9-17(2)32(39)45-31-29-30-33(6,16-41-29)25(42-19(4)36)15-26(43-20(5)37)34(30,7)24-14-27(38)44-23-13-21(22-11-10-12-40-22)18(3)28(23)35(24,31)8/h9-12,21,23-27,29-31,38H,13-16H2,1-8H3/b17-9-/t21-,23?,24?,25?,26?,27?,29?,30?,31-,33-,34+,35-/m1/s1
• InChIKey: AMWGLRNNROPNBO-LKLOKBAZSA-N
• XLogP: 5.00
• TPSA: 130.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
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 [(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate?

The IUPAC name of [(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate (CID 50987564) is [(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate.

What is the SMILES notation for [(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate?

The canonical SMILES for [(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1C2OC[C@]3(C)C(OC(C)=O)CC(OC(C)=O)[C@@](C)(C23)C2CC(O)OC3C[C@@H](c4ccco4)C(C)=C3[C@@]21C.

What is the InChIKey of [(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate?

The InChIKey is AMWGLRNNROPNBO-LKLOKBAZSA-N. The full InChI is InChI=1S/C35H46O10/c1-9-17(2)32(39)45-31-29-30-33(6,16-41-29)25(42-19(4)36)15-26(43-20(5)37)34(30,7)24-14-27(38)44-23-13-21(22-11-10-12-40-22)18(3)28(23)35(24,31)8/h9-12,21,23-27,29-31,38H,13-16H2,1-8H3/b17-9-/t21-,23?,24?,25?,26?,27?,29?,30?,31-,33-,34+,35-/m1/s1.

What are the key properties of [(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate?

[(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 626.74 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,8R,11R,12S,13R,16R)-17,19-diacetyloxy-8-(furan-2-yl)-4-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 50987564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).