(3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid

C20H32O4 — CID 163028565

IUPAC(3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CC(=O)C[C@@H]2[C@@](C)(CC[C@H](C)CC(=O)O)[C@H](C)[C@H](O)C[C@@]12C
InChIInChI=1S/C20H32O4/c1-12(8-18(23)24)6-7-19(4)14(3)16(22)11-20(5)13(2)9-15(21)10-17(19)20/h9,12,14,16-17,22H,6-8,10-11H2,1-5H3,(H,23,24)/t12-,14+,16+,17+,19-,20-/m0/s1
InChIKeyDROWFFWPWNOZDP-OWTTWIIJSA-N
MW336.47 g/mol
LogP3.83
Rot. Bonds5

About (3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid

(3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 163028565) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
PubChem CID163028565
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CC(=O)C[C@@H]2[C@@](C)(CC[C@H](C)CC(=O)O)[C@H](C)[C@H](O)C[C@@]12C
InChIInChI=1S/C20H32O4/c1-12(8-18(23)24)6-7-19(4)14(3)16(22)11-20(5)13(2)9-15(21)10-17(19)20/h9,12,14,16-17,22H,6-8,10-11H2,1-5H3,(H,23,24)/t12-,14+,16+,17+,19-,20-/m0/s1
InChIKeyDROWFFWPWNOZDP-OWTTWIIJSA-N
XLogP3.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid (CID 163028565) is (3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid is CC1=CC(=O)C[C@@H]2[C@@](C)(CC[C@H](C)CC(=O)O)[C@H](C)[C@H](O)C[C@@]12C.
What is the InChIKey of (3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is DROWFFWPWNOZDP-OWTTWIIJSA-N. The full InChI is InChI=1S/C20H32O4/c1-12(8-18(23)24)6-7-19(4)14(3)16(22)11-20(5)13(2)9-15(21)10-17(19)20/h9,12,14,16-17,22H,6-8,10-11H2,1-5H3,(H,23,24)/t12-,14+,16+,17+,19-,20-/m0/s1.
What are the key properties of (3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid?
(3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 336.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 163028565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).