methyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate

C15H22O4 — CID 135428660

IUPACmethyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C(=O)C(C)=C(O)C2
InChIInChI=1S/C15H22O4/c1-9-11(16)8-15(13(18)19-4)6-5-14(2,3)7-10(15)12(9)17/h10,16H,5-8H2,1-4H3/t10-,15-/m0/s1
InChIKeyKGEHEKIVSGKXER-BONVTDFDSA-N
MW266.34 g/mol
LogP2.78
Rot. Bonds1

About methyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate

methyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate (PubChem CID 135428660) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is methyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate
PubChem CID135428660
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Namemethyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@H]1C(=O)C(C)=C(O)C2
InChIInChI=1S/C15H22O4/c1-9-11(16)8-15(13(18)19-4)6-5-14(2,3)7-10(15)12(9)17/h10,16H,5-8H2,1-4H3/t10-,15-/m0/s1
InChIKeyKGEHEKIVSGKXER-BONVTDFDSA-N
XLogP2.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of methyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate (CID 135428660) is methyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for methyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for methyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1C(=O)C(C)=C(O)C2.
What is the InChIKey of methyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is KGEHEKIVSGKXER-BONVTDFDSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-11(16)8-15(13(18)19-4)6-5-14(2,3)7-10(15)12(9)17/h10,16H,5-8H2,1-4H3/t10-,15-/m0/s1.
What are the key properties of methyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate?
methyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8aR)-6-hydroxy-2,2,7-trimethyl-8-oxo-3,4,5,8a-tetrahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 135428660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).