(4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid

C20H32O3 — CID 163023871

IUPAC(4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid
SMILESC[C@@H](CCC(=O)O)CC[C@H]1C=CC[C@H]2C(C)(C)C(=O)CC[C@]12C
InChIInChI=1S/C20H32O3/c1-14(9-11-18(22)23)8-10-15-6-5-7-16-19(2,3)17(21)12-13-20(15,16)4/h5-6,14-16H,7-13H2,1-4H3,(H,22,23)/t14-,15-,16+,20-/m1/s1
InChIKeyWFFPYISFOFMHHG-IHSNIMORSA-N
MW320.47 g/mol
LogP4.86
Rot. Bonds6

About (4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid

(4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid (PubChem CID 163023871) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid.

Molecular Properties

Compound Name(4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid
PubChem CID163023871
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid
SMILESC[C@@H](CCC(=O)O)CC[C@H]1C=CC[C@H]2C(C)(C)C(=O)CC[C@]12C
InChIInChI=1S/C20H32O3/c1-14(9-11-18(22)23)8-10-15-6-5-7-16-19(2,3)17(21)12-13-20(15,16)4/h5-6,14-16H,7-13H2,1-4H3,(H,22,23)/t14-,15-,16+,20-/m1/s1
InChIKeyWFFPYISFOFMHHG-IHSNIMORSA-N
XLogP4.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid with MolForge

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Related Compounds

(4aS,5S,8aR)-5-[(3R)-5-hydroxy-3-methylpentyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
CID 162998371
5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylpentanoic acid
CID 82683361
9-cyclopropyl-4-methylnonanoic acid
CID 142774647
(4aR,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163065985
(4R)-4-[(5S,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 152771871
5-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpentanoic acid
CID 82683818
(E,6R)-6-[(5R,9R,10R,12S,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 132509789
17-(6,6-dimethyl-5-methylideneheptan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162854895
17-(5-hydroxy-4-oxopentan-2-yl)-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 74833868
7-(1,2-dihydroxyethyl)-5,8-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydrophenanthren-2-one
CID 162809707
(E,6S)-2-methyl-4-oxo-6-[(5S,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
CID 125040455
(5R,9S,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 91691424

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid?
The IUPAC name of (4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid (CID 163023871) is (4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid.
What is the SMILES notation for (4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid?
The canonical SMILES for (4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid is C[C@@H](CCC(=O)O)CC[C@H]1C=CC[C@H]2C(C)(C)C(=O)CC[C@]12C.
What is the InChIKey of (4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid?
The InChIKey is WFFPYISFOFMHHG-IHSNIMORSA-N. The full InChI is InChI=1S/C20H32O3/c1-14(9-11-18(22)23)8-10-15-6-5-7-16-19(2,3)17(21)12-13-20(15,16)4/h5-6,14-16H,7-13H2,1-4H3,(H,22,23)/t14-,15-,16+,20-/m1/s1.
What are the key properties of (4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid?
(4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid has a molecular weight of 320.47 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[(1S,4aR,8aR)-5,5,8a-trimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-4-methylhexanoic acid is sourced from PubChem (CID 163023871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).