2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid

C19H32O4 — CID 57374739

IUPAC2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid
SMILESCCC(C(=O)O)[C@@H]1C2(CC[C@H]3C(C)(C)CCC[C@]13C)OCCO2
InChIInChI=1S/C19H32O4/c1-5-13(16(20)21)15-18(4)9-6-8-17(2,3)14(18)7-10-19(15)22-11-12-23-19/h13-15H,5-12H2,1-4H3,(H,20,21)/t13?,14-,15-,18-/m0/s1
InChIKeyZGUOBJPUNJBOIG-FRVKYBTCSA-N
MW324.46 g/mol
LogP4.08
Rot. Bonds3

About 2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid

2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid (PubChem CID 57374739) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid.

Molecular Properties

Compound Name2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid
PubChem CID57374739
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid
SMILESCCC(C(=O)O)[C@@H]1C2(CC[C@H]3C(C)(C)CCC[C@]13C)OCCO2
InChIInChI=1S/C19H32O4/c1-5-13(16(20)21)15-18(4)9-6-8-17(2,3)14(18)7-10-19(15)22-11-12-23-19/h13-15H,5-12H2,1-4H3,(H,20,21)/t13?,14-,15-,18-/m0/s1
InChIKeyZGUOBJPUNJBOIG-FRVKYBTCSA-N
XLogP4.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
CID 23642987
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
1-[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethane-1,2-diol
CID 11032939
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
(4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene]
CID 170207977
2-[(3R,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]acetic acid
CID 14830297
(3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 11107366
(3aS,5aS,9aR,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 12838595
1-[(9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]ethanone
CID 59886602
1-[(3R,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone
CID 21159071
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
methyl (1R,4'R,4aS,4bR,5'R,8aR,10aS)-4',5'-bis(hydroxymethyl)-4b,8,8,10a-tetramethylspiro[1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10928014

Frequently Asked Questions

What is the IUPAC name of 2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid?
The IUPAC name of 2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid (CID 57374739) is 2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid.
What is the SMILES notation for 2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid?
The canonical SMILES for 2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid is CCC(C(=O)O)[C@@H]1C2(CC[C@H]3C(C)(C)CCC[C@]13C)OCCO2.
What is the InChIKey of 2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid?
The InChIKey is ZGUOBJPUNJBOIG-FRVKYBTCSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-13(16(20)21)15-18(4)9-6-8-17(2,3)14(18)7-10-19(15)22-11-12-23-19/h13-15H,5-12H2,1-4H3,(H,20,21)/t13?,14-,15-,18-/m0/s1.
What are the key properties of 2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid?
2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid has a molecular weight of 324.46 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid is sourced from PubChem (CID 57374739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).