[(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C33H42O9 — CID 101225012

IUPAC[(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H]4CO[C@@H]4C[C@H](OC(C)=O)[C@]3(C)C[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C33H42O9/c1-17-24(39-18(2)34)13-23-30(42-31(37)21-11-9-8-10-12-21)29-22-16-38-25(22)14-27(41-20(4)36)33(29,7)15-26(40-19(3)35)28(17)32(23,5)6/h8-12,22-27,29-30H,13-16H2,1-7H3/t22-,23+,24+,25-,26+,27+,29+,30+,33+/m1/s1
InChIKeyBQSOCABNGMPMAC-WEOCCALFSA-N
MW582.69 g/mol
LogP4.81
Rot. Bonds5

About [(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 101225012) has the molecular formula C33H42O9 and a molecular weight of 582.69 g/mol. Its IUPAC name is [(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID101225012
Molecular FormulaC33H42O9
Molecular Weight582.69 g/mol
Exact Mass582.28
IUPAC Name[(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H]4CO[C@@H]4C[C@H](OC(C)=O)[C@]3(C)C[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIInChI=1S/C33H42O9/c1-17-24(39-18(2)34)13-23-30(42-31(37)21-11-9-8-10-12-21)29-22-16-38-25(22)14-27(41-20(4)36)33(29,7)15-26(40-19(3)35)28(17)32(23,5)6/h8-12,22-27,29-30H,13-16H2,1-7H3/t22-,23+,24+,25-,26+,27+,29+,30+,33+/m1/s1
InChIKeyBQSOCABNGMPMAC-WEOCCALFSA-N
XLogP4.81
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.69
LogP ≤ 54.81
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,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1R,2R,3S,4S,7R,9R,10S,11S,12R,15R)-2,4,9,15-tetraacetyloxy-11-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] benzoate
CID 163106200
[(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate
CID 146420262
[(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-12-oxo-16-(3-phenylpropanoyloxy)-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 134340535
[(1S,2S,3R,4R,7R,9S,10S,12R,15S)-12-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10259721
[(2R,3R,4S,7R,9S,10S,12R,15S)-4,9,12-triacetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 127036692
[(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-4,9,11,12-tetraacetyloxy-15-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10794393
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(5aS,9aR,10aR)-2,4,6-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[g]azulen-5-yl] benzoate
CID 102146273
[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-2',10',13'-triacetyloxy-9'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (Z)-3-phenylprop-2-enoate
CID 163194140
[(1S,2S,9S,10S,15S)-15-acetyloxy-12-[2-[2-[2-[[(1S,2S,3R,9S,10S,15S)-15-acetyloxy-1,9-dihydroxy-2-[(S)-hydroxy(phenyl)methoxy]-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadeca-4,13-dien-12-yl]oxy]-2-oxoethoxy]ethoxy]acetyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 148720428
[(1S,2S,4R,7R,9S,11R,13R,16S)-13-acetyloxy-1-hydroxy-15,18,18-trimethyl-16-[(2R,3R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate
CID 71267414

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 101225012) is [(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H]3[C@@H]4CO[C@@H]4C[C@H](OC(C)=O)[C@]3(C)C[C@H](OC(C)=O)C(=C1C)C2(C)C.
What is the InChIKey of [(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is BQSOCABNGMPMAC-WEOCCALFSA-N. The full InChI is InChI=1S/C33H42O9/c1-17-24(39-18(2)34)13-23-30(42-31(37)21-11-9-8-10-12-21)29-22-16-38-25(22)14-27(41-20(4)36)33(29,7)15-26(40-19(3)35)28(17)32(23,5)6/h8-12,22-27,29-30H,13-16H2,1-7H3/t22-,23+,24+,25-,26+,27+,29+,30+,33+/m1/s1.
What are the key properties of [(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 582.69 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,7R,9S,10R,12S,15S)-9,12,15-triacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 101225012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).