[1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate

C32H53NO5 — CID 123825468

IUPAC[1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate
SMILESCCC1C2(CCC3(C)C4C(C)CC(C(OC(C)=O)C(C)(C)O)OC4C(=O)C13N)CC2(CCC(C)C)C1CC1
InChIInChI=1S/C32H53NO5/c1-9-23-31(17-30(31,21-10-11-21)13-12-18(2)3)15-14-29(8)24-19(4)16-22(27(28(6,7)36)37-20(5)34)38-25(24)26(35)32(23,29)33/h18-19,21-25,27,36H,9-17,33H2,1-8H3
InChIKeyIKDCCVQJWKEQKE-UHFFFAOYSA-N
MW531.78 g/mol
LogP5.43
Rot. Bonds8

About [1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate

[1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 123825468) has the molecular formula C32H53NO5 and a molecular weight of 531.78 g/mol. Its IUPAC name is [1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

Compound Name[1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate
PubChem CID123825468
Molecular FormulaC32H53NO5
Molecular Weight531.78 g/mol
Exact Mass531.39
IUPAC Name[1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate
SMILESCCC1C2(CCC3(C)C4C(C)CC(C(OC(C)=O)C(C)(C)O)OC4C(=O)C13N)CC2(CCC(C)C)C1CC1
InChIInChI=1S/C32H53NO5/c1-9-23-31(17-30(31,21-10-11-21)13-12-18(2)3)15-14-29(8)24-19(4)16-22(27(28(6,7)36)37-20(5)34)38-25(24)26(35)32(23,29)33/h18-19,21-25,27,36H,9-17,33H2,1-8H3
InChIKeyIKDCCVQJWKEQKE-UHFFFAOYSA-N
XLogP5.43
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate?
The IUPAC name of [1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate (CID 123825468) is [1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate.
What is the SMILES notation for [1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate?
The canonical SMILES for [1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate is CCC1C2(CCC3(C)C4C(C)CC(C(OC(C)=O)C(C)(C)O)OC4C(=O)C13N)CC2(CCC(C)C)C1CC1.
What is the InChIKey of [1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate?
The InChIKey is IKDCCVQJWKEQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO5/c1-9-23-31(17-30(31,21-10-11-21)13-12-18(2)3)15-14-29(8)24-19(4)16-22(27(28(6,7)36)37-20(5)34)38-25(24)26(35)32(23,29)33/h18-19,21-25,27,36H,9-17,33H2,1-8H3.
What are the key properties of [1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate?
[1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 531.78 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8a-amino-1'-cyclopropyl-8-ethyl-4,4b-dimethyl-1'-(3-methylbutyl)-9-oxospiro[2,3,4,4a,5,6,8,9a-octahydroindeno[2,1-b]pyran-7,2'-cyclopropane]-2-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 123825468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).