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]-2,5-dimethylcyclohexane-1-carboxylate

C23H35NO4 — CID 130231478

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]-2,5-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C)CC[C@]1(C)[C@H]1CC[C@@]2(C)[C@@H](CCC23OCCO3)[C@@H]1C#N
InChIInChI=1S/C23H35NO4/c1-15-5-8-21(2,19(13-15)20(25)26-4)17-6-9-22(3)18(16(17)14-24)7-10-23(22)27-11-12-28-23/h15-19H,5-13H2,1-4H3/t15-,16+,17-,18-,19+,21+,22-/m0/s1
InChIKeyBXMXPLIULOBLQS-LLGNRLKASA-N
MW389.54 g/mol
LogP4.31
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]-2,5-dimethylcyclohexane-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]-2,5-dimethylcyclohexane-1-carboxylate (PubChem CID 130231478) has the molecular formula C23H35NO4 and a molecular weight of 389.54 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]-2,5-dimethylcyclohexane-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]-2,5-dimethylcyclohexane-1-carboxylate
PubChem CID130231478
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
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]-2,5-dimethylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C)CC[C@]1(C)[C@H]1CC[C@@]2(C)[C@@H](CCC23OCCO3)[C@@H]1C#N
InChIInChI=1S/C23H35NO4/c1-15-5-8-21(2,19(13-15)20(25)26-4)17-6-9-22(3)18(16(17)14-24)7-10-23(22)27-11-12-28-23/h15-19H,5-13H2,1-4H3/t15-,16+,17-,18-,19+,21+,22-/m0/s1
InChIKeyBXMXPLIULOBLQS-LLGNRLKASA-N
XLogP4.31
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-2,5-dimethylcyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl (3aR,4R,5R,7aR)-7a-cyano-4,5-dimethylspiro[1,2,3a,5,6,7-hexahydroindene-3,2'-1,3-dioxolane]-4-carboxylate
CID 134961660
methyl 2-((3aR,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethylhexahydrospiro[indene-1,2'-[1,3]dioxolan]-3a(4H)-yl)acetate
CID 164889758
methyl 2-((3aS,6R,7R,7aR)-7-cyano-6,7-dimethyl-hexahydrospiro[indene-1,2'-[1,3]dioxolan]-3a(4H)-yl)acetate
CID 164889815
methyl (S)-2-((3aR,6R,7R,7aR)-7-cyano-6,7-dimethyl-hexahydrospiro[indene-1,2'-[1,3]dioxolan]-3a(4H)-yl)propanoate
CID 164889826
methyl (S)-2-((3aS,5S,6R,7R,7aR)-7-cyano-5,6,7-trimethylhexahydrospiro[indene-1,2'-[1,3]dioxolan]-3a(4H)-yl)propanoate
CID 164889827
methyl (2R)-2-[(6'R,7'R)-7'-cyano-6',7'-dimethylspiro[1,3-dioxolane-2,1'-2,3,4,5,6,7a-hexahydroindene]-3'a-yl]propanoate
CID 166441177
2-[(4'R,7'aS)-5'-[(1R,4S)-1,4-dimethyl-2-oxocyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]acetaldehyde
CID 58103758
(1'S,2'S,8'S,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one
CID 58356490
(1'S,2'R,8'R,11'R,12'S,16'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one
CID 58356499
(1'S,2'S,8'S,11'R,12'S)-2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one
CID 68086731
2',16'-Dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one
CID 76731993
2',16'-Dimethylspiro[1,3-dioxolane-2,15'-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-5'-one
CID 76732001

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]-2,5-dimethylcyclohexane-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]-2,5-dimethylcyclohexane-1-carboxylate (CID 130231478) 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]-2,5-dimethylcyclohexane-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]-2,5-dimethylcyclohexane-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]-2,5-dimethylcyclohexane-1-carboxylate is COC(=O)[C@H]1C[C@@H](C)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]-2,5-dimethylcyclohexane-1-carboxylate?
The InChIKey is BXMXPLIULOBLQS-LLGNRLKASA-N. The full InChI is InChI=1S/C23H35NO4/c1-15-5-8-21(2,19(13-15)20(25)26-4)17-6-9-22(3)18(16(17)14-24)7-10-23(22)27-11-12-28-23/h15-19H,5-13H2,1-4H3/t15-,16+,17-,18-,19+,21+,22-/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]-2,5-dimethylcyclohexane-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]-2,5-dimethylcyclohexane-1-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2,5-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 130231478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).