(E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid

C20H28O5 — CID 146000465

IUPAC(E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid
SMILESCC1=CC(=O)C[C@@H]2[C@@](C)(CC/C(=C\C(=O)O)C(=O)O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H28O5/c1-12-5-7-20(4)13(2)9-15(21)11-16(20)19(12,3)8-6-14(18(24)25)10-17(22)23/h9-10,12,16H,5-8,11H2,1-4H3,(H,22,23)(H,24,25)/b14-10+/t12-,16-,19+,20+/m1/s1
InChIKeyNUOABBLRCVSYGA-XWYWTPPXSA-N
MW348.44 g/mol
LogP3.84
Rot. Bonds5

About (E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid

(E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid (PubChem CID 146000465) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is (E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid
PubChem CID146000465
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name(E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid
SMILESCC1=CC(=O)C[C@@H]2[C@@](C)(CC/C(=C\C(=O)O)C(=O)O)[C@H](C)CC[C@@]12C
InChIInChI=1S/C20H28O5/c1-12-5-7-20(4)13(2)9-15(21)11-16(20)19(12,3)8-6-14(18(24)25)10-17(22)23/h9-10,12,16H,5-8,11H2,1-4H3,(H,22,23)(H,24,25)/b14-10+/t12-,16-,19+,20+/m1/s1
InChIKeyNUOABBLRCVSYGA-XWYWTPPXSA-N
XLogP3.84
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid?
The IUPAC name of (E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid (CID 146000465) is (E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid.
What is the SMILES notation for (E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid?
The canonical SMILES for (E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid is CC1=CC(=O)C[C@@H]2[C@@](C)(CC/C(=C\C(=O)O)C(=O)O)[C@H](C)CC[C@@]12C.
What is the InChIKey of (E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid?
The InChIKey is NUOABBLRCVSYGA-XWYWTPPXSA-N. The full InChI is InChI=1S/C20H28O5/c1-12-5-7-20(4)13(2)9-15(21)11-16(20)19(12,3)8-6-14(18(24)25)10-17(22)23/h9-10,12,16H,5-8,11H2,1-4H3,(H,22,23)(H,24,25)/b14-10+/t12-,16-,19+,20+/m1/s1.
What are the key properties of (E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid?
(E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid has a molecular weight of 348.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid is sourced from PubChem (CID 146000465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).