2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid

C20H32O5 — CID 162921472

IUPAC2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid
SMILESCC(=O)C[C@@H]1O[C@@]2(CC[C@](C)(CC(=O)O)O2)[C@]2(C)CCCC(C)(C)[C@@H]12
InChIInChI=1S/C20H32O5/c1-13(21)11-14-16-17(2,3)7-6-8-19(16,5)20(24-14)10-9-18(4,25-20)12-15(22)23/h14,16H,6-12H2,1-5H3,(H,22,23)/t14-,16+,18+,19+,20+/m0/s1
InChIKeyFKFUHHRKZZBUFR-RDWNTVFTSA-N
MW352.47 g/mol
LogP3.94
Rot. Bonds4

About 2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid

2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid (PubChem CID 162921472) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is 2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid
PubChem CID162921472
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid
SMILESCC(=O)C[C@@H]1O[C@@]2(CC[C@](C)(CC(=O)O)O2)[C@]2(C)CCCC(C)(C)[C@@H]12
InChIInChI=1S/C20H32O5/c1-13(21)11-14-16-17(2,3)7-6-8-19(16,5)20(24-14)10-9-18(4,25-20)12-15(22)23/h14,16H,6-12H2,1-5H3,(H,22,23)/t14-,16+,18+,19+,20+/m0/s1
InChIKeyFKFUHHRKZZBUFR-RDWNTVFTSA-N
XLogP3.94
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic 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

2-[(1R,2'S,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid
CID 21638549
2-[2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid
CID 73818631
methyl 2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
CID 13994588
methyl 2-[(1R,2'R,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
CID 163014636
methyl 2-(1-acetonyl-2',3a,7,7-tetramethyl-spiro[4,5,6,7a-tetrahydro-1H-isobenzofuran-3,5'-tetrahydrofuran]-2'-yl)acetate
CID 494343
Methyl Chrysothame
CID 356333
methyl 2-[(1R,2'S,3S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
CID 13994590
2-[(1R,3S,3aS,5aR,6R,8aS,8bS)-3-(carboxymethyl)-3,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3a,4,5,6,7,8,8a,8b-octahydro-1H-cyclopenta[g][2]benzofuran-1-yl]acetic acid
CID 10526256
methyl 2-[(4R)-2',4,7,7-tetramethyl-1-(2-oxopropyl)spiro[1,3a,4,5,6,7a-hexahydro-2-benzofuran-3,5'-oxolane]-2'-yl]acetate
CID 22209984
2-[(1R,2'S,3aS,7aS)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid
CID 23955798

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid?
The IUPAC name of 2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid (CID 162921472) is 2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid?
The canonical SMILES for 2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid is CC(=O)C[C@@H]1O[C@@]2(CC[C@](C)(CC(=O)O)O2)[C@]2(C)CCCC(C)(C)[C@@H]12.
What is the InChIKey of 2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid?
The InChIKey is FKFUHHRKZZBUFR-RDWNTVFTSA-N. The full InChI is InChI=1S/C20H32O5/c1-13(21)11-14-16-17(2,3)7-6-8-19(16,5)20(24-14)10-9-18(4,25-20)12-15(22)23/h14,16H,6-12H2,1-5H3,(H,22,23)/t14-,16+,18+,19+,20+/m0/s1.
What are the key properties of 2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid?
2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid has a molecular weight of 352.47 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2'R,3R,3aR,7aR)-2',3a,7,7-tetramethyl-1-(2-oxopropyl)spiro[4,5,6,7a-tetrahydro-1H-2-benzofuran-3,5'-oxolane]-2'-yl]acetic acid is sourced from PubChem (CID 162921472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).