methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate

C17H24O4 — CID 101385567

IUPACmethyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate
SMILESCOC(=O)CC(=O)/C=C(\O)[C@H]1[C@@H]2CCCC[C@H]2C=C[C@H]1C
InChIInChI=1S/C17H24O4/c1-11-7-8-12-5-3-4-6-14(12)17(11)15(19)9-13(18)10-16(20)21-2/h7-9,11-12,14,17,19H,3-6,10H2,1-2H3/b15-9-/t11-,12+,14-,17-/m1/s1
InChIKeyUQWDBELZHGRQER-NRNXYQPXSA-N
MW292.38 g/mol
LogP3.19
Rot. Bonds4

About methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate

methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate (PubChem CID 101385567) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate
PubChem CID101385567
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namemethyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate
SMILESCOC(=O)CC(=O)/C=C(\O)[C@H]1[C@@H]2CCCC[C@H]2C=C[C@H]1C
InChIInChI=1S/C17H24O4/c1-11-7-8-12-5-3-4-6-14(12)17(11)15(19)9-13(18)10-16(20)21-2/h7-9,11-12,14,17,19H,3-6,10H2,1-2H3/b15-9-/t11-,12+,14-,17-/m1/s1
InChIKeyUQWDBELZHGRQER-NRNXYQPXSA-N
XLogP3.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate?
The IUPAC name of methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate (CID 101385567) is methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate.
What is the SMILES notation for methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate?
The canonical SMILES for methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate is COC(=O)CC(=O)/C=C(\O)[C@H]1[C@@H]2CCCC[C@H]2C=C[C@H]1C.
What is the InChIKey of methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate?
The InChIKey is UQWDBELZHGRQER-NRNXYQPXSA-N. The full InChI is InChI=1S/C17H24O4/c1-11-7-8-12-5-3-4-6-14(12)17(11)15(19)9-13(18)10-16(20)21-2/h7-9,11-12,14,17,19H,3-6,10H2,1-2H3/b15-9-/t11-,12+,14-,17-/m1/s1.
What are the key properties of methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate?
methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate has a molecular weight of 292.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-[(1R,2R,4aS,8aR)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-hydroxy-3-oxopent-4-enoate is sourced from PubChem (CID 101385567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).