[(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate

C29H44O5 — CID 101432192

IUPAC[(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@]2(C[C@@H](C)CO2)C(=O)[C@H]4C)C1
InChIInChI=1S/C29H44O5/c1-16-14-29(32-15-16)26(31)17(2)25-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)8-10-27(19,4)22(21)9-11-28(23,25)5/h16-17,19-25H,6-15H2,1-5H3/t16-,17+,19-,20+,21-,22+,23+,24+,25+,27+,28+,29-/m1/s1
InChIKeyYCSUZCGVZXOVDX-FHARAMDOSA-N
MW472.67 g/mol
LogP5.54
Rot. Bonds1

About [(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate

[(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate (PubChem CID 101432192) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is [(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate
PubChem CID101432192
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name[(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@]2(C[C@@H](C)CO2)C(=O)[C@H]4C)C1
InChIInChI=1S/C29H44O5/c1-16-14-29(32-15-16)26(31)17(2)25-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)8-10-27(19,4)22(21)9-11-28(23,25)5/h16-17,19-25H,6-15H2,1-5H3/t16-,17+,19-,20+,21-,22+,23+,24+,25+,27+,28+,29-/m1/s1
InChIKeyYCSUZCGVZXOVDX-FHARAMDOSA-N
XLogP5.54
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate with MolForge

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Related Compounds

[(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19S)-4',8,10,14-tetramethyl-7,11-dioxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate
CID 101470243
[(1R,2S,4S,7S,8R,9S,12S,13S,16R,18R)-7,9,13-trimethyl-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 101432193
[(1S,2S,4S,4'R,6R,8S,9R,10S,13S,14R,17S)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-ene-6,2'-oxolane]-17-yl] acetate
CID 10790556
[(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
(4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,1'-cyclohexane]-16-yl) acetate
CID 72637171
[(1R,2S,3'Z,4S,5'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-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 102405905
[(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
[(1R,2S,3'R,4S,4'S,6S,7S,8R,9S,12S,13S,16R,18R)-3'-bromo-3'-(bromomethyl)-4',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxolane]-16-yl] acetate
CID 102113698
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate?
The IUPAC name of [(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate (CID 101432192) is [(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate.
What is the SMILES notation for [(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate?
The canonical SMILES for [(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@@H]32)O[C@]2(C[C@@H](C)CO2)C(=O)[C@H]4C)C1.
What is the InChIKey of [(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate?
The InChIKey is YCSUZCGVZXOVDX-FHARAMDOSA-N. The full InChI is InChI=1S/C29H44O5/c1-16-14-29(32-15-16)26(31)17(2)25-24(34-29)13-23-21-7-6-19-12-20(33-18(3)30)8-10-27(19,4)22(21)9-11-28(23,25)5/h16-17,19-25H,6-15H2,1-5H3/t16-,17+,19-,20+,21-,22+,23+,24+,25+,27+,28+,29-/m1/s1.
What are the key properties of [(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate?
[(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate has a molecular weight of 472.67 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,4'R,6R,8S,9R,10S,13S,14S,17S,19R)-4',8,10,14-tetramethyl-7-oxospiro[5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosane-6,2'-oxolane]-17-yl] acetate is sourced from PubChem (CID 101432192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).