[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate

C20H28O4 — CID 51136258

IUPAC[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate
SMILESCC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C/CO)[C@@H]2C
InChIInChI=1S/C20H28O4/c1-12(2)16-11-20(5)14(4)18(7-6-15(20)10-17(16)22)24-19(23)13(3)8-9-21/h8,10,14,18,21H,6-7,9,11H2,1-5H3/b13-8+/t14-,18+,20+/m0/s1
InChIKeyNTPXWIICYLOOPF-IKIMRQNJSA-N
MW332.44 g/mol
LogP3.51
Rot. Bonds3

About [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate

[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate (PubChem CID 51136258) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate
PubChem CID51136258
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate
SMILESCC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C/CO)[C@@H]2C
InChIInChI=1S/C20H28O4/c1-12(2)16-11-20(5)14(4)18(7-6-15(20)10-17(16)22)24-19(23)13(3)8-9-21/h8,10,14,18,21H,6-7,9,11H2,1-5H3/b13-8+/t14-,18+,20+/m0/s1
InChIKeyNTPXWIICYLOOPF-IKIMRQNJSA-N
XLogP3.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate?
The IUPAC name of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate (CID 51136258) is [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate is CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C/CO)[C@@H]2C.
What is the InChIKey of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate?
The InChIKey is NTPXWIICYLOOPF-IKIMRQNJSA-N. The full InChI is InChI=1S/C20H28O4/c1-12(2)16-11-20(5)14(4)18(7-6-15(20)10-17(16)22)24-19(23)13(3)8-9-21/h8,10,14,18,21H,6-7,9,11H2,1-5H3/b13-8+/t14-,18+,20+/m0/s1.
What are the key properties of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate?
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate has a molecular weight of 332.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate is sourced from PubChem (CID 51136258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).