methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate

C27H40O8 — CID 15818338

IUPACmethyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
SMILESCCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]23COC(=O)[C@@H]2[C@H](C(=O)OC)CC[C@@H]3[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C27H40O8/c1-7-9-18(29)35-20-21-25(3,4)12-8-13-26(21,5)17-11-10-16(23(30)32-6)19-24(31)33-14-27(17,19)22(20)34-15(2)28/h16-17,19-22H,7-14H2,1-6H3/t16-,17-,19+,20-,21+,22-,26-,27-/m1/s1
InChIKeyHCUWENRFXCFULR-UEZFYZMHSA-N
MW492.61 g/mol
LogP3.83
Rot. Bonds5

About methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate

methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate (PubChem CID 15818338) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
PubChem CID15818338
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Namemethyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
SMILESCCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]23COC(=O)[C@@H]2[C@H](C(=O)OC)CC[C@@H]3[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C27H40O8/c1-7-9-18(29)35-20-21-25(3,4)12-8-13-26(21,5)17-11-10-16(23(30)32-6)19-24(31)33-14-27(17,19)22(20)34-15(2)28/h16-17,19-22H,7-14H2,1-6H3/t16-,17-,19+,20-,21+,22-,26-,27-/m1/s1
InChIKeyHCUWENRFXCFULR-UEZFYZMHSA-N
XLogP3.83
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate with MolForge

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Related Compounds

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methyl 5,6-diacetyloxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
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[(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
CID 22832358
methyl (1R,2R,3S,4S,5R,9S,10S,13R)-2,3,16-triacetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 23252745
methyl (4aR,5R,6R,6aS,7S,11aS,11bR)-5-acetyloxy-6-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
CID 162961826
methyl (1R,2S,3R,10S,14R,15R,16R)-3-acetyloxy-6,6,10,18-tetramethyl-21-oxa-20-azahexacyclo[16.2.1.02,11.02,15.05,10.016,20]henicosane-14-carboxylate
CID 162943302
(3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-10-yl) acetate
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methyl 2-[4-(acetyloxymethyl)-4a,7,7,10a-tetramethyl-2-oxo-4,5,6,6a,8,9,10,10b-octahydro-3H-benzo[h]chromen-3-yl]acetate
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CID 153379150
methyl (4aR,6S,7R,9S,10aS,10bR)-9-butanoyloxy-2-(furan-3-yl)-6,10b-dimethyl-4,10-dioxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[f]isochromene-7-carboxylate
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3-tricyclo[2.2.1.02,6]heptanyl butanoate
CID 45098565
[(1S,4S,9S,10R,13S,18R,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 101156195

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate (CID 15818338) is methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate is CCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]23COC(=O)[C@@H]2[C@H](C(=O)OC)CC[C@@H]3[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
The InChIKey is HCUWENRFXCFULR-UEZFYZMHSA-N. The full InChI is InChI=1S/C27H40O8/c1-7-9-18(29)35-20-21-25(3,4)12-8-13-26(21,5)17-11-10-16(23(30)32-6)19-24(31)33-14-27(17,19)22(20)34-15(2)28/h16-17,19-22H,7-14H2,1-6H3/t16-,17-,19+,20-,21+,22-,26-,27-/m1/s1.
What are the key properties of methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate?
methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate has a molecular weight of 492.61 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4S,9R,10R,13R,14R)-2-acetyloxy-3-butanoyloxy-5,5,9-trimethyl-15-oxo-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate is sourced from PubChem (CID 15818338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).