methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate

C29H42O10 — CID 162406406

IUPACmethyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
InChIInChI=1S/C29H42O10/c1-14-22(37-16(3)31)13-19-12-20-23(27(34)35-9)21(36-15(2)30)10-11-29(20,8)26(39-18(5)33)25(38-17(4)32)24(14)28(19,6)7/h19-23,25-26H,10-13H2,1-9H3/t19-,20-,21+,22+,23+,25-,26+,29-/m1/s1
InChIKeyWGKBUQCVLLMAHX-CRMXLOGKSA-N
MW550.65 g/mol
LogP3.68
Rot. Bonds5

About methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate

methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate (PubChem CID 162406406) has the molecular formula C29H42O10 and a molecular weight of 550.65 g/mol. Its IUPAC name is methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate
PubChem CID162406406
Molecular FormulaC29H42O10
Molecular Weight550.65 g/mol
Exact Mass550.28
IUPAC Namemethyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
InChIInChI=1S/C29H42O10/c1-14-22(37-16(3)31)13-19-12-20-23(27(34)35-9)21(36-15(2)30)10-11-29(20,8)26(39-18(5)33)25(38-17(4)32)24(14)28(19,6)7/h19-23,25-26H,10-13H2,1-9H3/t19-,20-,21+,22+,23+,25-,26+,29-/m1/s1
InChIKeyWGKBUQCVLLMAHX-CRMXLOGKSA-N
XLogP3.68
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.65
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate with MolForge

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Related Compounds

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CID 78146447
[(1R,3R,7S,8S,9R,10R,13S)-9,10,13-triacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-tricyclo[9.3.1.03,8]pentadeca-4,11-dienyl] acetate
CID 10875024
[2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-(3-phenylprop-2-enoyloxy)-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 75013033
(5,7,9,10,13-pentaacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl)methyl acetate
CID 78385523
[(2S,4R,5R,5aR,8S,9aR,10aR)-4,5-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate
CID 101013016
[(2S,4R,5R,5aR,8S,9aR,10S,10aS)-4,5,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate
CID 5321784
[(1R,3R,6S,7S,10R,11R,12S,15S)-7,10,11-triacetyloxy-6,12,16-trimethyl-2-methylidene-3-tricyclo[7.5.2.012,15]hexadec-9(16)-enyl] acetate
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[(1R,3R,5S,7S,8R,9R,10R,13S)-9,10,13-triacetyloxy-7-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-phenylprop-2-enoate
CID 162838859
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CID 101049521
[(3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate
CID 5316326
[(2R,5S,9R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 163054061
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate?
The IUPAC name of methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate (CID 162406406) is methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate.
What is the SMILES notation for methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate?
The canonical SMILES for methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate is COC(=O)[C@@H]1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C.
What is the InChIKey of methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate?
The InChIKey is WGKBUQCVLLMAHX-CRMXLOGKSA-N. The full InChI is InChI=1S/C29H42O10/c1-14-22(37-16(3)31)13-19-12-20-23(27(34)35-9)21(36-15(2)30)10-11-29(20,8)26(39-18(5)33)25(38-17(4)32)24(14)28(19,6)7/h19-23,25-26H,10-13H2,1-9H3/t19-,20-,21+,22+,23+,25-,26+,29-/m1/s1.
What are the key properties of methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate?
methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate has a molecular weight of 550.65 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4S,5S,8R,9R,10R,13S)-5,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyltricyclo[9.3.1.03,8]pentadec-11-ene-4-carboxylate is sourced from PubChem (CID 162406406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).