[(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate

About [(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate

[(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate (PubChem CID 163195533) has the molecular formula C35H46O9 and a molecular weight of 610.74 g/mol. Its IUPAC name is [(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name	[(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate
PubChem CID	163195533
Molecular Formula	C35H46O9
Molecular Weight	610.74 g/mol
Exact Mass	610.31
IUPAC Name	[(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate
SMILES	C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@](C)([C@@H]23)[C@H]2C[C@@H](O)[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C
InChI	InChI=1S/C35H46O9/c1-9-18(2)31(39)44-30-28-29-32(5,17-41-28)26(42-19(3)36)15-27(43-20(4)37)35(29,8)24-14-25(38)33(6)22(21-12-13-40-16-21)10-11-23(33)34(24,30)7/h9,11-13,16,22,24-30,38H,10,14-15,17H2,1-8H3/b18-9+/t22-,24-,25+,26+,27-,28+,29-,30+,32+,33-,34-,35-/m0/s1
InChIKey	VWKKKTRGLPFNRT-ISMMEWFWSA-N
XLogP	5.27
TPSA	121.50 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	5
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate?

The IUPAC name of [(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate (CID 163195533) is [(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate.

What is the SMILES notation for [(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate?

The canonical SMILES for [(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@](C)([C@@H]23)[C@H]2C[C@@H](O)[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@]12C.

What is the InChIKey of [(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate?

The InChIKey is VWKKKTRGLPFNRT-ISMMEWFWSA-N. The full InChI is InChI=1S/C35H46O9/c1-9-18(2)31(39)44-30-28-29-32(5,17-41-28)26(42-19(3)36)15-27(43-20(4)37)35(29,8)24-14-25(38)33(6)22(21-12-13-40-16-21)10-11-23(33)34(24,30)7/h9,11-13,16,22,24-30,38H,10,14-15,17H2,1-8H3/b18-9+/t22-,24-,25+,26+,27-,28+,29-,30+,32+,33-,34-,35-/m0/s1.

What are the key properties of [(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate?

[(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate has a molecular weight of 610.74 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4R,5S,6S,10R,11S,12R,15R,16R,18S,19R)-16,18-diacetyloxy-6-(furan-3-yl)-4-hydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163195533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).