[(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate

C31H44O6 — CID 129044814

IUPAC[(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
SMILESCCOc1ccc(/C=C/[C@H]2C[C@@H](O)CC[C@]2(C)C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C31H44O6/c1-5-34-25-10-7-22(8-11-25)6-9-23-20-24(33)12-15-29(23,3)26-13-16-30(4)27(28(26)37-21(2)32)14-17-31(30)35-18-19-36-31/h6-11,23-24,26-28,33H,5,12-20H2,1-4H3/b9-6+/t23-,24-,26?,27?,28+,29-,30-/m0/s1
InChIKeyNSMZJJHGUQRUTC-XSQJLIOKSA-N
MW512.69 g/mol
LogP5.77
Rot. Bonds6

About [(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate

[(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate (PubChem CID 129044814) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is [(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate.

Molecular Properties

Compound Name[(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
PubChem CID129044814
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name[(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate
SMILESCCOc1ccc(/C=C/[C@H]2C[C@@H](O)CC[C@]2(C)C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C31H44O6/c1-5-34-25-10-7-22(8-11-25)6-9-23-20-24(33)12-15-29(23,3)26-13-16-30(4)27(28(26)37-21(2)32)14-17-31(30)35-18-19-36-31/h6-11,23-24,26-28,33H,5,12-20H2,1-4H3/b9-6+/t23-,24-,26?,27?,28+,29-,30-/m0/s1
InChIKeyNSMZJJHGUQRUTC-XSQJLIOKSA-N
XLogP5.77
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate?
The IUPAC name of [(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate (CID 129044814) is [(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate.
What is the SMILES notation for [(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate?
The canonical SMILES for [(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate is CCOc1ccc(/C=C/[C@H]2C[C@@H](O)CC[C@]2(C)C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate?
The InChIKey is NSMZJJHGUQRUTC-XSQJLIOKSA-N. The full InChI is InChI=1S/C31H44O6/c1-5-34-25-10-7-22(8-11-25)6-9-23-20-24(33)12-15-29(23,3)26-13-16-30(4)27(28(26)37-21(2)32)14-17-31(30)35-18-19-36-31/h6-11,23-24,26-28,33H,5,12-20H2,1-4H3/b9-6+/t23-,24-,26?,27?,28+,29-,30-/m0/s1.
What are the key properties of [(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate?
[(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate has a molecular weight of 512.69 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4'R,7'aS)-5'-[(1S,2R,4S)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-4-hydroxy-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl] acetate is sourced from PubChem (CID 129044814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).