[(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate

C30H42O11 — CID 102533706

IUPAC[(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2=C(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C30H42O11/c1-14-10-11-20-24(38-16(3)32)26-29(9,21(37-15(2)31)12-22-30(26,13-36-22)41-19(6)35)27(40-18(5)34)25(39-17(4)33)23(14)28(20,7)8/h20-22,24-27H,10-13H2,1-9H3/t20-,21-,22+,24+,25+,26-,27-,29+,30-/m0/s1
InChIKeyNQBJAPURPTWVMF-XDRYQMDBSA-N
MW578.66 g/mol
LogP3.21
Rot. Bonds5

About [(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate

[(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate (PubChem CID 102533706) has the molecular formula C30H42O11 and a molecular weight of 578.66 g/mol. Its IUPAC name is [(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate
PubChem CID102533706
Molecular FormulaC30H42O11
Molecular Weight578.66 g/mol
Exact Mass578.27
IUPAC Name[(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2=C(C)CC[C@@H]1C2(C)C
InChIInChI=1S/C30H42O11/c1-14-10-11-20-24(38-16(3)32)26-29(9,21(37-15(2)31)12-22-30(26,13-36-22)41-19(6)35)27(40-18(5)34)25(39-17(4)33)23(14)28(20,7)8/h20-22,24-27H,10-13H2,1-9H3/t20-,21-,22+,24+,25+,26-,27-,29+,30-/m0/s1
InChIKeyNQBJAPURPTWVMF-XDRYQMDBSA-N
XLogP3.21
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate with MolForge

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Related Compounds

[(1'R,2S,3'R,8'S)-2',5',9',10'-tetraacetyloxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-7'-yl] acetate
CID 101423025
[(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,2S,3S,5S,8R,9S,10S,11S,13R,16S)-2,8,9,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate
CID 162865456
[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,9,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6,16-dioxapentacyclo[13.2.1.01,13.03,10.04,7]octadec-13-en-2-yl] benzoate
CID 5316329
[(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,2R,3S,5S,8R,9R,10S,11R,13R,16S)-5,8,11,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-9-yl] benzoate
CID 162881727
[(1S,2R,3S,5S,8R,9R,10R,11R,13S,16S)-2,9,11,16-tetraacetyloxy-5-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 162984562
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-8,11,16-triacetyloxy-9-benzoyloxy-2-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-5-yl] benzoate
CID 10963682
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,5,11,16-tetraacetyloxy-9-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 10101751
[(1S,2R,3S,5S,8R,9R,10R,11R,13S,16S)-5,9,11,16-tetraacetyloxy-2-benzoyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate
CID 162912170
[(3S,5S,8R,9R,10S,11S,13R,16S)-2,9,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate
CID 24893159
[(1S,2S,3S,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentaacetyloxy-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] hexanoate
CID 162862573

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate?
The IUPAC name of [(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate (CID 102533706) is [(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate?
The canonical SMILES for [(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate is CC(=O)O[C@H]1[C@@H]2[C@]3(OC(C)=O)CO[C@@H]3C[C@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C2=C(C)CC[C@@H]1C2(C)C.
What is the InChIKey of [(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate?
The InChIKey is NQBJAPURPTWVMF-XDRYQMDBSA-N. The full InChI is InChI=1S/C30H42O11/c1-14-10-11-20-24(38-16(3)32)26-29(9,21(37-15(2)31)12-22-30(26,13-36-22)41-19(6)35)27(40-18(5)34)25(39-17(4)33)23(14)28(20,7)8/h20-22,24-27H,10-13H2,1-9H3/t20-,21-,22+,24+,25+,26-,27-,29+,30-/m0/s1.
What are the key properties of [(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate?
[(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate has a molecular weight of 578.66 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,7R,9S,10S,11R,12R)-2,4,11,12-tetraacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] acetate is sourced from PubChem (CID 102533706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).