[(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate

C31H36O9 — CID 162900150

IUPAC[(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1C(=O)[C@]23C(=O)C=C[C@@]2(COC3(C)C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C
InChIInChI=1S/C31H36O9/c1-16(2)13-20(33)38-23-21(34)30-19(32)8-11-29(30,15-37-26(30,3)4)18-7-10-27(5)22(17-9-12-36-14-17)39-25(35)24-31(27,40-24)28(18,23)6/h8-9,11-12,14,16,18,22-24H,7,10,13,15H2,1-6H3/t18-,22-,23-,24+,27-,28-,29+,30-,31+/m0/s1
InChIKeyXCCVRHOIHNXBNH-PMRLGCQHSA-N
MW552.62 g/mol
LogP3.90
Rot. Bonds4

About [(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate

[(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate (PubChem CID 162900150) has the molecular formula C31H36O9 and a molecular weight of 552.62 g/mol. Its IUPAC name is [(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate
PubChem CID162900150
Molecular FormulaC31H36O9
Molecular Weight552.62 g/mol
Exact Mass552.24
IUPAC Name[(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@H]1C(=O)[C@]23C(=O)C=C[C@@]2(COC3(C)C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C
InChIInChI=1S/C31H36O9/c1-16(2)13-20(33)38-23-21(34)30-19(32)8-11-29(30,15-37-26(30,3)4)18-7-10-27(5)22(17-9-12-36-14-17)39-25(35)24-31(27,40-24)28(18,23)6/h8-9,11-12,14,16,18,22-24H,7,10,13,15H2,1-6H3/t18-,22-,23-,24+,27-,28-,29+,30-,31+/m0/s1
InChIKeyXCCVRHOIHNXBNH-PMRLGCQHSA-N
XLogP3.90
TPSA121.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.62
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate with MolForge

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Related Compounds

6-(furan-3-yl)-5,12,16,16-tetramethyl-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-ene-8,13,14,21-tetrone
CID 163079466
[(1S,2R,4S,7S,8S,11R,12R,18R,19S)-19-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-18-yl] acetate
CID 163189795
[(1S,2R,4S,7S,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 12004512
[(1S,2R,4S,7R,8S,11R,12R,17R,19R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 44593527
(1R,2S,4S,8S,11R,12R,17R,19S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-19-(2-oxopropyl)-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione
CID 58488738
[(1R,2R,7S,10R,12S,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
CID 101211609
[(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate
CID 162950923
[(1R,2R,7R,10R,12R,13S,14S,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
CID 162905459
methyl 7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-19-carboxylate
CID 163088182
(1R,2R,4R,7S,8R,11S,12S,17R,19R)-7-(furan-3-yl)-19-hydroxy-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15-dione
CID 162956545
[(1S,2S,4R,7S,8S,11S,12S,15R,17R,19S)-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-19-yl] acetate
CID 163035994
[(1S,7S,8S,12S,13S,15R,19R)-13-acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
CID 6708634

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate?
The IUPAC name of [(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate (CID 162900150) is [(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate.
What is the SMILES notation for [(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate?
The canonical SMILES for [(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@H]1C(=O)[C@]23C(=O)C=C[C@@]2(COC3(C)C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C.
What is the InChIKey of [(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate?
The InChIKey is XCCVRHOIHNXBNH-PMRLGCQHSA-N. The full InChI is InChI=1S/C31H36O9/c1-16(2)13-20(33)38-23-21(34)30-19(32)8-11-29(30,15-37-26(30,3)4)18-7-10-27(5)22(17-9-12-36-14-17)39-25(35)24-31(27,40-24)28(18,23)6/h8-9,11-12,14,16,18,22-24H,7,10,13,15H2,1-6H3/t18-,22-,23-,24+,27-,28-,29+,30-,31+/m0/s1.
What are the key properties of [(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate?
[(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate has a molecular weight of 552.62 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6S,9S,11R,12S,13R,15R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-8,14,21-trioxo-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-en-13-yl] 3-methylbutanoate is sourced from PubChem (CID 162900150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).