[(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate

C31H48O6 — CID 125030385

IUPAC[(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C[C@H](OC(C)=O)[C@@]2(C)[C@@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1
InChIInChI=1S/C31H48O6/c1-17-9-12-31(34-16-17)18(2)28-26(37-31)14-25-23-8-7-21-13-22(35-19(3)32)10-11-29(21,5)24(23)15-27(30(25,28)6)36-20(4)33/h17-18,21-28H,7-16H2,1-6H3/t17-,18-,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31+/m0/s1
InChIKeyFICYOFOLDQIEHJ-DPPQEQGVSA-N
MW516.72 g/mol
LogP5.91
Rot. Bonds2

About [(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate

[(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate (PubChem CID 125030385) has the molecular formula C31H48O6 and a molecular weight of 516.72 g/mol. Its IUPAC name is [(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
PubChem CID125030385
Molecular FormulaC31H48O6
Molecular Weight516.72 g/mol
Exact Mass516.35
IUPAC Name[(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C[C@H](OC(C)=O)[C@@]2(C)[C@@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1
InChIInChI=1S/C31H48O6/c1-17-9-12-31(34-16-17)18(2)28-26(37-31)14-25-23-8-7-21-13-22(35-19(3)32)10-11-29(21,5)24(23)15-27(30(25,28)6)36-20(4)33/h17-18,21-28H,7-16H2,1-6H3/t17-,18-,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31+/m0/s1
InChIKeyFICYOFOLDQIEHJ-DPPQEQGVSA-N
XLogP5.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate with MolForge

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Related Compounds

[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 5351482
[(1R,2S,4S,5'R,6R,7R,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 99568040
[(4S,6R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 160922806
[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 100966056
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-10-acetyloxy-5',7,9,13-tetramethyl-11-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 163963944
[(1R,2S,4S,6S,7S,8R,9S,10R,12S,13S,16S,18S)-10-acetyloxy-6-hydroxy-7,9,13-trimethyl-6-[(2S,4R)-4-methyloxolan-2-yl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 11145878
[(1R,2S,4S,5'R,6R,7S,8R,9S,10E,12S,13S,16S,18S)-10-hydroxyimino-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 139050477
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-5',7,9,13-tetramethyl-14-trimethylsilyloxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-yl] acetate
CID 154284047
[(5'R,6R,9S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-methylpropanoate
CID 45115192
[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 2-aminoacetate
CID 67358432
[(1R,2S,4S,5'R,6S,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate
CID 95371711
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (3R)-3-methylpentanoate
CID 99568611

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?
The IUPAC name of [(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate (CID 125030385) is [(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate.
What is the SMILES notation for [(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?
The canonical SMILES for [(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C[C@H](OC(C)=O)[C@@]2(C)[C@@H]4[C@H](C[C@H]32)O[C@]2(CC[C@H](C)CO2)[C@H]4C)C1.
What is the InChIKey of [(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?
The InChIKey is FICYOFOLDQIEHJ-DPPQEQGVSA-N. The full InChI is InChI=1S/C31H48O6/c1-17-9-12-31(34-16-17)18(2)28-26(37-31)14-25-23-8-7-21-13-22(35-19(3)32)10-11-29(21,5)24(23)15-27(30(25,28)6)36-20(4)33/h17-18,21-28H,7-16H2,1-6H3/t17-,18-,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31+/m0/s1.
What are the key properties of [(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?
[(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate has a molecular weight of 516.72 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5'S,6R,7S,8R,9R,10S,12R,13S,16R,18S)-10-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate is sourced from PubChem (CID 125030385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).