methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate

C22H33NO5 — CID 130266975

IUPACmethyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]1CC[C@@]2(C)[C@@H](CCC23OCCO3)[C@@H]1C#N
InChIInChI=1S/C22H33NO5/c1-20(7-4-14(24)12-18(20)19(25)26-3)16-5-8-21(2)17(15(16)13-23)6-9-22(21)27-10-11-28-22/h14-18,24H,4-12H2,1-3H3/t14-,15+,16-,17-,18+,20+,21-/m0/s1
InChIKeyDRYADJFVSGPOOG-ZRWMKULQSA-N
MW391.51 g/mol
LogP3.04
Rot. Bonds2

About methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate

methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate (PubChem CID 130266975) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate
PubChem CID130266975
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Namemethyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]1CC[C@@]2(C)[C@@H](CCC23OCCO3)[C@@H]1C#N
InChIInChI=1S/C22H33NO5/c1-20(7-4-14(24)12-18(20)19(25)26-3)16-5-8-21(2)17(15(16)13-23)6-9-22(21)27-10-11-28-22/h14-18,24H,4-12H2,1-3H3/t14-,15+,16-,17-,18+,20+,21-/m0/s1
InChIKeyDRYADJFVSGPOOG-ZRWMKULQSA-N
XLogP3.04
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate (CID 130266975) is methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate is COC(=O)[C@H]1C[C@@H](O)CC[C@]1(C)[C@H]1CC[C@@]2(C)[C@@H](CCC23OCCO3)[C@@H]1C#N.
What is the InChIKey of methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate?
The InChIKey is DRYADJFVSGPOOG-ZRWMKULQSA-N. The full InChI is InChI=1S/C22H33NO5/c1-20(7-4-14(24)12-18(20)19(25)26-3)16-5-8-21(2)17(15(16)13-23)6-9-22(21)27-10-11-28-22/h14-18,24H,4-12H2,1-3H3/t14-,15+,16-,17-,18+,20+,21-/m0/s1.
What are the key properties of methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate?
methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5S)-2-[(3'aS,4'R,5'S,7'aS)-4'-cyano-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 130266975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).