[(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

C29H42O6 — CID 101470243

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[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/C29H42O6/c1-15-13-29(33-14-15)26(32)16(2)25-23(35-29)11-22-20-7-6-18-10-19(34-17(3)30)8-9-27(18,4)21(20)12-24(31)28(22,25)5/h15-16,18-23,25H,6-14H2,1-5H3/t15-,16+,18+,19+,20-,21+,22+,23+,25+,27+,28-,29-/m1/s1
InChIKeyZJBZXPWZGLTNLR-QQZHIZSHSA-N
MW486.65 g/mol
LogP4.72
Rot. Bonds1

About [(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

[(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 (PubChem CID 101470243) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101470243
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[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/C29H42O6/c1-15-13-29(33-14-15)26(32)16(2)25-23(35-29)11-22-20-7-6-18-10-19(34-17(3)30)8-9-27(18,4)21(20)12-24(31)28(22,25)5/h15-16,18-23,25H,6-14H2,1-5H3/t15-,16+,18+,19+,20-,21+,22+,23+,25+,27+,28-,29-/m1/s1
InChIKeyZJBZXPWZGLTNLR-QQZHIZSHSA-N
XLogP4.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(7,9,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate
CID 139595950
[(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
[(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate
CID 44667315
[(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
(5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate
CID 5190301
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87636035
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid
CID 68960783
[(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
[(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'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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[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,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?
The InChIKey is ZJBZXPWZGLTNLR-QQZHIZSHSA-N. The full InChI is InChI=1S/C29H42O6/c1-15-13-29(33-14-15)26(32)16(2)25-23(35-29)11-22-20-7-6-18-10-19(34-17(3)30)8-9-27(18,4)21(20)12-24(31)28(22,25)5/h15-16,18-23,25H,6-14H2,1-5H3/t15-,16+,18+,19+,20-,21+,22+,23+,25+,27+,28-,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 486.65 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101470243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).