(4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid

C15H20O3 — CID 102361382

IUPAC(4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid
SMILESCC1=CC(=O)C[C@H]2C(C(=O)O)=CC[C@H](C(C)C)[C@@H]12
InChIInChI=1S/C15H20O3/c1-8(2)11-4-5-12(15(17)18)13-7-10(16)6-9(3)14(11)13/h5-6,8,11,13-14H,4,7H2,1-3H3,(H,17,18)/t11-,13+,14-/m1/s1
InChIKeyQZBBYFLULPIOMD-KWCYVHTRSA-N
MW248.32 g/mol
LogP2.82
Rot. Bonds2

About (4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid

(4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid (PubChem CID 102361382) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid
PubChem CID102361382
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid
SMILESCC1=CC(=O)C[C@H]2C(C(=O)O)=CC[C@H](C(C)C)[C@@H]12
InChIInChI=1S/C15H20O3/c1-8(2)11-4-5-12(15(17)18)13-7-10(16)6-9(3)14(11)13/h5-6,8,11,13-14H,4,7H2,1-3H3,(H,17,18)/t11-,13+,14-/m1/s1
InChIKeyQZBBYFLULPIOMD-KWCYVHTRSA-N
XLogP2.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid?
The IUPAC name of (4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid (CID 102361382) is (4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid?
The canonical SMILES for (4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid is CC1=CC(=O)C[C@H]2C(C(=O)O)=CC[C@H](C(C)C)[C@@H]12.
What is the InChIKey of (4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid?
The InChIKey is QZBBYFLULPIOMD-KWCYVHTRSA-N. The full InChI is InChI=1S/C15H20O3/c1-8(2)11-4-5-12(15(17)18)13-7-10(16)6-9(3)14(11)13/h5-6,8,11,13-14H,4,7H2,1-3H3,(H,17,18)/t11-,13+,14-/m1/s1.
What are the key properties of (4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid?
(4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-5-methyl-7-oxo-4-propan-2-yl-4,4a,8,8a-tetrahydro-3H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 102361382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).