[(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate

C29H43NO5 — CID 46939794

IUPAC[(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C(=O)C(C3C[C@@H]4O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@@H]4[C@@]3(C)CC#N)CC[C@H]2C1
InChIInChI=1S/C29H43NO5/c1-17-8-11-29(33-16-17)18(2)25-24(35-29)15-23(28(25,5)12-13-30)22-7-6-20-14-21(34-19(3)31)9-10-27(20,4)26(22)32/h17-18,20-25H,6-12,14-16H2,1-5H3/t17-,18+,20+,21+,22?,23?,24+,25+,27+,28+,29-/m1/s1
InChIKeyUYFXJFUCWORDIX-UGCVLBPWSA-N
MW485.67 g/mol
LogP5.44
Rot. Bonds3

About [(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate

[(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate (PubChem CID 46939794) has the molecular formula C29H43NO5 and a molecular weight of 485.67 g/mol. Its IUPAC name is [(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate
PubChem CID46939794
Molecular FormulaC29H43NO5
Molecular Weight485.67 g/mol
Exact Mass485.31
IUPAC Name[(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)C(=O)C(C3C[C@@H]4O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@@H]4[C@@]3(C)CC#N)CC[C@H]2C1
InChIInChI=1S/C29H43NO5/c1-17-8-11-29(33-16-17)18(2)25-24(35-29)15-23(28(25,5)12-13-30)22-7-6-20-14-21(34-19(3)31)9-10-27(20,4)26(22)32/h17-18,20-25H,6-12,14-16H2,1-5H3/t17-,18+,20+,21+,22?,23?,24+,25+,27+,28+,29-/m1/s1
InChIKeyUYFXJFUCWORDIX-UGCVLBPWSA-N
XLogP5.44
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate with MolForge

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Related Compounds

[(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,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
[(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
[(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
[(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
[(1R,4S,5'R,6R,7S,8R,9R,12S,13S,16S,18S)-9-(hydroxymethyl)-5',7,13-trimethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate
CID 101262413
[(1R,4S,5'R,6R,7S,8R,9R,10S,12S,13S,16S,18S)-10-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-2-ene-6,2'-oxane]-16-yl] acetate
CID 11248461
[(2S,4aS,6S,8aS)-6-[(1S,2S)-2-(2-hydroxyethyl)-2-methylcyclopentyl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 102049342
[(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,3R,4R,5'S,6R,7S,8R,9S,10S,12S,13S,16S)-2,3,10-trihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 10864098

Frequently Asked Questions

What is the IUPAC name of [(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
The IUPAC name of [(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate (CID 46939794) is [(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate.
What is the SMILES notation for [(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
The canonical SMILES for [(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)C(=O)C(C3C[C@@H]4O[C@]5(CC[C@@H](C)CO5)[C@@H](C)[C@@H]4[C@@]3(C)CC#N)CC[C@H]2C1.
What is the InChIKey of [(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
The InChIKey is UYFXJFUCWORDIX-UGCVLBPWSA-N. The full InChI is InChI=1S/C29H43NO5/c1-17-8-11-29(33-16-17)18(2)25-24(35-29)15-23(28(25,5)12-13-30)22-7-6-20-14-21(34-19(3)31)9-10-27(20,4)26(22)32/h17-18,20-25H,6-12,14-16H2,1-5H3/t17-,18+,20+,21+,22?,23?,24+,25+,27+,28+,29-/m1/s1.
What are the key properties of [(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate?
[(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate has a molecular weight of 485.67 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aS,8aS)-6-[(2R,3S,3aR,4S,5'R,6aS)-4-(cyanomethyl)-3,4,5'-trimethylspiro[3a,5,6,6a-tetrahydro-3H-cyclopenta[b]furan-2,2'-oxane]-5-yl]-4a-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl] acetate is sourced from PubChem (CID 46939794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).