[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate

C32H40O9 — CID 101366557

IUPAC[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate
SMILESCC(=O)O[C@@H]1C2OC[C@@]3(C)C2[C@](C)([C@@H](OC(C)=O)C[C@H]3OC(C)=O)[C@H]2C=CO[C@H]3C[C@H](c4ccoc4)C(C)=C3[C@]12C
InChIInChI=1S/C32H40O9/c1-16-21(20-8-10-36-14-20)12-22-26(16)32(7)23(9-11-37-22)31(6)25(40-18(3)34)13-24(39-17(2)33)30(5)15-38-27(28(30)31)29(32)41-19(4)35/h8-11,14,21-25,27-29H,12-13,15H2,1-7H3/t21-,22-,23+,24+,25-,27?,28?,29+,30+,31-,32+/m0/s1
InChIKeyFTQSJGXLTBQJMZ-FEBRQXGGSA-N
MW568.66 g/mol
LogP4.86
Rot. Bonds4

About [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate

[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate (PubChem CID 101366557) has the molecular formula C32H40O9 and a molecular weight of 568.66 g/mol. Its IUPAC name is [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate
PubChem CID101366557
Molecular FormulaC32H40O9
Molecular Weight568.66 g/mol
Exact Mass568.27
IUPAC Name[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate
SMILESCC(=O)O[C@@H]1C2OC[C@@]3(C)C2[C@](C)([C@@H](OC(C)=O)C[C@H]3OC(C)=O)[C@H]2C=CO[C@H]3C[C@H](c4ccoc4)C(C)=C3[C@]12C
InChIInChI=1S/C32H40O9/c1-16-21(20-8-10-36-14-20)12-22-26(16)32(7)23(9-11-37-22)31(6)25(40-18(3)34)13-24(39-17(2)33)30(5)15-38-27(28(30)31)29(32)41-19(4)35/h8-11,14,21-25,27-29H,12-13,15H2,1-7H3/t21-,22-,23+,24+,25-,27?,28?,29+,30+,31-,32+/m0/s1
InChIKeyFTQSJGXLTBQJMZ-FEBRQXGGSA-N
XLogP4.86
TPSA110.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate with MolForge

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Related Compounds

[12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate
CID 163069508
[17,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 3-phenylprop-2-enoate
CID 163018334
[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] benzoate
CID 10507888
[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S)-17-acetyloxy-8-(furan-3-yl)-4,19-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
CID 171319582
[(1R,2S,4R,6R,9R,11R,12S,14R,15R,18R)-14-acetyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] 2-methylbut-2-enoate
CID 162911150
[(1S,2S,6R,8S,11S,12R,13S,16S,17S,19R,20S)-17-acetyloxy-8-(furan-3-yl)-19-hydroxy-1,9,11,16-tetramethyl-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] 2-methylbut-2-enoate
CID 162904095
[17-acetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-(2-methylbut-2-enoyloxy)-4-oxo-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] benzoate
CID 72960013
[(1R,4R,5R,7S,8R,9R,10S,11R,12R)-5,7-diacetyloxy-10-[(3S,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] benzoate
CID 162986124
[(1R,4R,5R,7S,8R,9R,10R,11S,12S)-5-acetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(acetyloxymethyl)-4,8,10-trimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2-oxatricyclo[6.3.1.04,12]dodecan-7-yl] (E)-2-methylbut-2-enoate
CID 162858727
[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S,20R)-4,17-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-12-[(E)-3-phenylprop-2-enoyl]oxy-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] 2-methylprop-2-enoate
CID 23257139
[(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-4-ethoxy-8-(furan-3-yl)-12-hydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
CID 56950633
[(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(5S)-3-(furan-3-yl)-5-methoxy-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate
CID 11513101

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate?
The IUPAC name of [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate (CID 101366557) is [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate.
What is the SMILES notation for [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate?
The canonical SMILES for [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate is CC(=O)O[C@@H]1C2OC[C@@]3(C)C2[C@](C)([C@@H](OC(C)=O)C[C@H]3OC(C)=O)[C@H]2C=CO[C@H]3C[C@H](c4ccoc4)C(C)=C3[C@]12C.
What is the InChIKey of [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate?
The InChIKey is FTQSJGXLTBQJMZ-FEBRQXGGSA-N. The full InChI is InChI=1S/C32H40O9/c1-16-21(20-8-10-36-14-20)12-22-26(16)32(7)23(9-11-37-22)31(6)25(40-18(3)34)13-24(39-17(2)33)30(5)15-38-27(28(30)31)29(32)41-19(4)35/h8-11,14,21-25,27-29H,12-13,15H2,1-7H3/t21-,22-,23+,24+,25-,27?,28?,29+,30+,31-,32+/m0/s1.
What are the key properties of [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate?
[(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate has a molecular weight of 568.66 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6S,8S,11R,12S,13R,16R,17R,19S)-12,19-diacetyloxy-8-(furan-3-yl)-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icosa-3,9-dien-17-yl] acetate is sourced from PubChem (CID 101366557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).