(4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

C16H24O4 — CID 51693752

IUPAC(4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC[C@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CC(=O)O
InChIInChI=1S/C16H24O4/c1-10-7-8-15(2)11(14(19)20)5-4-6-12(15)16(10,3)9-13(17)18/h5,10,12H,4,6-9H2,1-3H3,(H,17,18)(H,19,20)/t10-,12-,15+,16-/m0/s1
InChIKeyHAIVIKUHMDNVLL-SPGJAERMSA-N
MW280.36 g/mol
LogP3.32
Rot. Bonds3

About (4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

(4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (PubChem CID 51693752) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID51693752
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
SMILESC[C@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CC(=O)O
InChIInChI=1S/C16H24O4/c1-10-7-8-15(2)11(14(19)20)5-4-6-12(15)16(10,3)9-13(17)18/h5,10,12H,4,6-9H2,1-3H3,(H,17,18)(H,19,20)/t10-,12-,15+,16-/m0/s1
InChIKeyHAIVIKUHMDNVLL-SPGJAERMSA-N
XLogP3.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4aR,5S,6R,8aR)-5-(2-carboxyethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 71355867
(4aR,5S,6S,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 163083713
5-[(E)-4-carboxy-3-methylbut-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 5371420
(4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 42433548
5-[2-(2-hydroxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 23757213
7-ethenyl-4b,7,10a-trimethyl-4,4a,5,6,8,8a,9,10-octahydro-3H-phenanthrene-1-carboxylic acid
CID 163112614
(4aS,5R,6S,8aR)-6-(hydroxymethyl)-5,8a-dimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 162882038
5-[(1S,2R,4aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid
CID 23786409
(Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid
CID 38355618
(E)-2-[2-[(1S,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]but-2-enedioic acid
CID 38355689
5-(4-carboxy-3-methylbutyl)-3-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 56776389
(4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
CID 95224840

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (CID 51693752) is (4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is C[C@H]1CC[C@]2(C)C(C(=O)O)=CCC[C@@H]2[C@@]1(C)CC(=O)O.
What is the InChIKey of (4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is HAIVIKUHMDNVLL-SPGJAERMSA-N. The full InChI is InChI=1S/C16H24O4/c1-10-7-8-15(2)11(14(19)20)5-4-6-12(15)16(10,3)9-13(17)18/h5,10,12H,4,6-9H2,1-3H3,(H,17,18)(H,19,20)/t10-,12-,15+,16-/m0/s1.
What are the key properties of (4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid?
(4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 280.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6S,8aS)-5-(carboxymethyl)-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 51693752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).