(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid

C20H30O4 — CID 45360361

IUPAC(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid
SMILESC=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CO)C(=O)C(=O)O
InChIInChI=1S/C20H30O4/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14(12-21)17(22)18(23)24/h7,15-16,21H,1,5-6,8-12H2,2-4H3,(H,23,24)/b14-7+/t15-,16?,20+/m0/s1
InChIKeyJATLKGIQGCADFB-ABROWSKNSA-N
MW334.46 g/mol
LogP3.75
Rot. Bonds5

About (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid

(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid (PubChem CID 45360361) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid.

Molecular Properties

Compound Name(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid
PubChem CID45360361
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid
SMILESC=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CO)C(=O)C(=O)O
InChIInChI=1S/C20H30O4/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14(12-21)17(22)18(23)24/h7,15-16,21H,1,5-6,8-12H2,2-4H3,(H,23,24)/b14-7+/t15-,16?,20+/m0/s1
InChIKeyJATLKGIQGCADFB-ABROWSKNSA-N
XLogP3.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid?
The IUPAC name of (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid (CID 45360361) is (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid.
What is the SMILES notation for (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid?
The canonical SMILES for (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid is C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CO)C(=O)C(=O)O.
What is the InChIKey of (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid?
The InChIKey is JATLKGIQGCADFB-ABROWSKNSA-N. The full InChI is InChI=1S/C20H30O4/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14(12-21)17(22)18(23)24/h7,15-16,21H,1,5-6,8-12H2,2-4H3,(H,23,24)/b14-7+/t15-,16?,20+/m0/s1.
What are the key properties of (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid?
(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid has a molecular weight of 334.46 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid is sourced from PubChem (CID 45360361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).