2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid

C21H32O4 — CID 170989156

IUPAC2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid
SMILESC[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CCC2=C(CC(=O)O)C(=O)CC[C@@]21C
InChIInChI=1S/C21H32O4/c1-13(6-7-14(2)20(3,4)25)16-8-9-17-15(12-19(23)24)18(22)10-11-21(16,17)5/h6-7,13-14,16,25H,8-12H2,1-5H3,(H,23,24)/b7-6+/t13-,14+,16-,21-/m1/s1
InChIKeyLEMYAFNXPMSZAL-ADUKUHMBSA-N
MW348.48 g/mol
LogP4.14
Rot. Bonds6

About 2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid

2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid (PubChem CID 170989156) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid
PubChem CID170989156
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid
SMILESC[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CCC2=C(CC(=O)O)C(=O)CC[C@@]21C
InChIInChI=1S/C21H32O4/c1-13(6-7-14(2)20(3,4)25)16-8-9-17-15(12-19(23)24)18(22)10-11-21(16,17)5/h6-7,13-14,16,25H,8-12H2,1-5H3,(H,23,24)/b7-6+/t13-,14+,16-,21-/m1/s1
InChIKeyLEMYAFNXPMSZAL-ADUKUHMBSA-N
XLogP4.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid?
The IUPAC name of 2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid (CID 170989156) is 2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid.
What is the SMILES notation for 2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid?
The canonical SMILES for 2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid is C[C@H](/C=C/[C@H](C)C(C)(C)O)[C@H]1CCC2=C(CC(=O)O)C(=O)CC[C@@]21C.
What is the InChIKey of 2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid?
The InChIKey is LEMYAFNXPMSZAL-ADUKUHMBSA-N. The full InChI is InChI=1S/C21H32O4/c1-13(6-7-14(2)20(3,4)25)16-8-9-17-15(12-19(23)24)18(22)10-11-21(16,17)5/h6-7,13-14,16,25H,8-12H2,1-5H3,(H,23,24)/b7-6+/t13-,14+,16-,21-/m1/s1.
What are the key properties of 2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid?
2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid has a molecular weight of 348.48 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl]acetic acid is sourced from PubChem (CID 170989156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).