(5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C20H28O3 — CID 23642602

IUPAC(5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21
InChIInChI=1S/C20H28O3/c1-12(2)6-5-7-13(3)16-9-8-14(4)19-17(16)10-15(20(22)23)11-18(19)21/h6,10-11,13-14,16,21H,5,7-9H2,1-4H3,(H,22,23)/t13-,14+,16-/m0/s1
InChIKeyCKNOKJMGWBUQGL-LZWOXQAQSA-N
MW316.44 g/mol
LogP5.45
Rot. Bonds5

About (5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

(5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 23642602) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID23642602
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21
InChIInChI=1S/C20H28O3/c1-12(2)6-5-7-13(3)16-9-8-14(4)19-17(16)10-15(20(22)23)11-18(19)21/h6,10-11,13-14,16,21H,5,7-9H2,1-4H3,(H,22,23)/t13-,14+,16-/m0/s1
InChIKeyCKNOKJMGWBUQGL-LZWOXQAQSA-N
XLogP5.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of (5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 23642602) is (5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for (5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for (5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C(=O)O)cc21.
What is the InChIKey of (5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is CKNOKJMGWBUQGL-LZWOXQAQSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)6-5-7-13(3)16-9-8-14(4)19-17(16)10-15(20(22)23)11-18(19)21/h6,10-11,13-14,16,21H,5,7-9H2,1-4H3,(H,22,23)/t13-,14+,16-/m0/s1.
What are the key properties of (5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
(5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 23642602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).