(4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid

C19H26O4 — CID 145978659

IUPAC(4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid
SMILESC[C@H]1CC[C@@]2([C@@H]([C@H]1CC/C(=C/C(=O)O)/C)C=CC=C2C(=O)O)C
InChIInChI=1S/C19H26O4/c1-12(11-17(20)21)7-8-14-13(2)9-10-19(3)15(14)5-4-6-16(19)18(22)23/h4-6,11,13-15H,7-10H2,1-3H3,(H,20,21)(H,22,23)/b12-11+/t13-,14-,15+,19+/m0/s1
InChIKeyJPRBFLLJRHEFCK-QFLDUGJNSA-N
MW318.40 g/mol
LogP4.90
Rot. Bonds5

About (4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid

(4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid (PubChem CID 145978659) has the molecular formula C19H26O4 and a molecular weight of 318.40 g/mol. Its IUPAC name is (4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid
PubChem CID145978659
Molecular FormulaC19H26O4
Molecular Weight318.40 g/mol
Exact Mass318.18
IUPAC Name(4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid
SMILESC[C@H]1CC[C@@]2([C@@H]([C@H]1CC/C(=C/C(=O)O)/C)C=CC=C2C(=O)O)C
InChIInChI=1S/C19H26O4/c1-12(11-17(20)21)7-8-14-13(2)9-10-19(3)15(14)5-4-6-16(19)18(22)23/h4-6,11,13-15H,7-10H2,1-3H3,(H,20,21)(H,22,23)/b12-11+/t13-,14-,15+,19+/m0/s1
InChIKeyJPRBFLLJRHEFCK-QFLDUGJNSA-N
XLogP4.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity584

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid with MolForge

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NCGC00169769-02_C15H22O2_2-Naphthaleneacetic acid, 1,2,3,5,6,7,8,8a-octahydro-8,8a-dimethyl-alpha-methylene-, (2R,8S,8aR)-
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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid?
The IUPAC name of (4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid (CID 145978659) is (4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid.
What is the SMILES notation for (4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid?
The canonical SMILES for (4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid is C[C@H]1CC[C@@]2([C@@H]([C@H]1CC/C(=C/C(=O)O)/C)C=CC=C2C(=O)O)C.
What is the InChIKey of (4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid?
The InChIKey is JPRBFLLJRHEFCK-QFLDUGJNSA-N. The full InChI is InChI=1S/C19H26O4/c1-12(11-17(20)21)7-8-14-13(2)9-10-19(3)15(14)5-4-6-16(19)18(22)23/h4-6,11,13-15H,7-10H2,1-3H3,(H,20,21)(H,22,23)/b12-11+/t13-,14-,15+,19+/m0/s1.
What are the key properties of (4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid?
(4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6S,8aR)-5-[(E)-4-carboxy-3-methylbut-3-enyl]-6,8a-dimethyl-5,6,7,8-tetrahydro-4aH-naphthalene-1-carboxylic acid is sourced from PubChem (CID 145978659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).