2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid

C19H28O5 — CID 162872064

IUPAC2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid
SMILESCC(=O)C(=O)[C@@]1(C)CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CC(=O)O
InChIInChI=1S/C19H28O5/c1-11(20)16(24)19(5)8-6-12-17(2,3)14(21)7-9-18(12,4)13(19)10-15(22)23/h12-13H,6-10H2,1-5H3,(H,22,23)/t12-,13-,18-,19-/m0/s1
InChIKeyQWLGLRAGSFVBDI-OYUDYFSCSA-N
MW336.43 g/mol
LogP3.05
Rot. Bonds4

About 2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid

2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid (PubChem CID 162872064) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid
PubChem CID162872064
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid
SMILESCC(=O)C(=O)[C@@]1(C)CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CC(=O)O
InChIInChI=1S/C19H28O5/c1-11(20)16(24)19(5)8-6-12-17(2,3)14(21)7-9-18(12,4)13(19)10-15(22)23/h12-13H,6-10H2,1-5H3,(H,22,23)/t12-,13-,18-,19-/m0/s1
InChIKeyQWLGLRAGSFVBDI-OYUDYFSCSA-N
XLogP3.05
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid (CID 162872064) is 2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid is CC(=O)C(=O)[C@@]1(C)CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid?
The InChIKey is QWLGLRAGSFVBDI-OYUDYFSCSA-N. The full InChI is InChI=1S/C19H28O5/c1-11(20)16(24)19(5)8-6-12-17(2,3)14(21)7-9-18(12,4)13(19)10-15(22)23/h12-13H,6-10H2,1-5H3,(H,22,23)/t12-,13-,18-,19-/m0/s1.
What are the key properties of 2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid?
2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid has a molecular weight of 336.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4aR,8aS)-2,5,5,8a-tetramethyl-6-oxo-2-(2-oxopropanoyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 162872064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).