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

C19H30O2 — CID 163036268

IUPAC(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CCC[C@H]2C1=CC[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)O
InChIInChI=1S/C19H30O2/c1-13(12-18(20)21)10-11-19(4)15(3)8-9-16-14(2)6-5-7-17(16)19/h6,9,13,15,17H,5,7-8,10-12H2,1-4H3,(H,20,21)/t13-,15-,17+,19+/m1/s1
InChIKeyOBLQYEPQXABCJQ-OVLVRJBISA-N
MW290.45 g/mol
LogP5.21
Rot. Bonds5

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

(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid (PubChem CID 163036268) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid.

Molecular Properties

Compound Name(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
PubChem CID163036268
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
SMILESCC1=CCC[C@H]2C1=CC[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)O
InChIInChI=1S/C19H30O2/c1-13(12-18(20)21)10-11-19(4)15(3)8-9-16-14(2)6-5-7-17(16)19/h6,9,13,15,17H,5,7-8,10-12H2,1-4H3,(H,20,21)/t13-,15-,17+,19+/m1/s1
InChIKeyOBLQYEPQXABCJQ-OVLVRJBISA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid?
The IUPAC name of (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid (CID 163036268) is (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid.
What is the SMILES notation for (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid?
The canonical SMILES for (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid is CC1=CCC[C@H]2C1=CC[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)O.
What is the InChIKey of (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid?
The InChIKey is OBLQYEPQXABCJQ-OVLVRJBISA-N. The full InChI is InChI=1S/C19H30O2/c1-13(12-18(20)21)10-11-19(4)15(3)8-9-16-14(2)6-5-7-17(16)19/h6,9,13,15,17H,5,7-8,10-12H2,1-4H3,(H,20,21)/t13-,15-,17+,19+/m1/s1.
What are the key properties of (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid?
(3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid has a molecular weight of 290.45 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1S,2R,8aR)-1,2,5-trimethyl-3,7,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid is sourced from PubChem (CID 163036268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).