(4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid

C15H22O4 — CID 54671804

IUPAC(4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
SMILESC[C@H]1CC[C@H]([C@@H](C)C(=O)O)[C@H]2C=C(C(=O)O)CC[C@H]21
InChIInChI=1S/C15H22O4/c1-8-3-5-12(9(2)14(16)17)13-7-10(15(18)19)4-6-11(8)13/h7-9,11-13H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t8-,9+,11-,12+,13-/m0/s1
InChIKeyKRUUDBOQHFKKKU-SNCMFLLNSA-N
MW266.34 g/mol
LogP2.79
Rot. Bonds3

About (4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid

(4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid (PubChem CID 54671804) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
PubChem CID54671804
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
SMILESC[C@H]1CC[C@H]([C@@H](C)C(=O)O)[C@H]2C=C(C(=O)O)CC[C@H]21
InChIInChI=1S/C15H22O4/c1-8-3-5-12(9(2)14(16)17)13-7-10(15(18)19)4-6-11(8)13/h7-9,11-13H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t8-,9+,11-,12+,13-/m0/s1
InChIKeyKRUUDBOQHFKKKU-SNCMFLLNSA-N
XLogP2.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid with MolForge

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Related Compounds

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Oleuropeic acid
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Hinokiic acid
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(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-alpha-methylene-2-naphthaleneacetic acid
CID 168796
Dihydroartemisinic acid
CID 11020893
Costic acid
CID 6451579
Kadsuracoccinic Acid A
CID 24850148
NCGC00169769-02_C15H22O2_2-Naphthaleneacetic acid, 1,2,3,5,6,7,8,8a-octahydro-8,8a-dimethyl-alpha-methylene-, (2R,8S,8aR)-
CID 23786282
Isocostic acid
CID 10922464
Tessaric Acid
CID 14527134
Dehydropinifolic acid
CID 22568711

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid?
The IUPAC name of (4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid (CID 54671804) is (4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid is C[C@H]1CC[C@H]([C@@H](C)C(=O)O)[C@H]2C=C(C(=O)O)CC[C@H]21.
What is the InChIKey of (4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid?
The InChIKey is KRUUDBOQHFKKKU-SNCMFLLNSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-3-5-12(9(2)14(16)17)13-7-10(15(18)19)4-6-11(8)13/h7-9,11-13H,3-6H2,1-2H3,(H,16,17)(H,18,19)/t8-,9+,11-,12+,13-/m0/s1.
What are the key properties of (4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid?
(4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8S,8aS)-8-[(1R)-1-carboxyethyl]-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 54671804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).