methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate

C16H22O4 — CID 14355629

IUPACmethyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC=C2CCC(=O)C(C)(C)[C@]2(O)C1
InChIInChI=1S/C16H22O4/c1-10(14(18)20-4)11-5-6-12-7-8-13(17)15(2,3)16(12,19)9-11/h6,11,19H,1,5,7-9H2,2-4H3/t11-,16+/m1/s1
InChIKeyCKLCDQSYIGRJKQ-BZNIZROVSA-N
MW278.35 g/mol
LogP2.17
Rot. Bonds2

About methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate

methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate (PubChem CID 14355629) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
PubChem CID14355629
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC=C2CCC(=O)C(C)(C)[C@]2(O)C1
InChIInChI=1S/C16H22O4/c1-10(14(18)20-4)11-5-6-12-7-8-13(17)15(2,3)16(12,19)9-11/h6,11,19H,1,5,7-9H2,2-4H3/t11-,16+/m1/s1
InChIKeyCKLCDQSYIGRJKQ-BZNIZROVSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate (CID 14355629) is methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC=C2CCC(=O)C(C)(C)[C@]2(O)C1.
What is the InChIKey of methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
The InChIKey is CKLCDQSYIGRJKQ-BZNIZROVSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(14(18)20-4)11-5-6-12-7-8-13(17)15(2,3)16(12,19)9-11/h6,11,19H,1,5,7-9H2,2-4H3/t11-,16+/m1/s1.
What are the key properties of methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate?
methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate has a molecular weight of 278.35 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,8aS)-8a-hydroxy-8,8-dimethyl-7-oxo-2,3,5,6-tetrahydro-1H-naphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 14355629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).