(1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid

C15H22O4 — CID 139672009

IUPAC(1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid
SMILESCC1([C@H]2C=CC3[C@@H](C(=O)O)CCC[C@]32C)OCCO1
InChIInChI=1S/C15H22O4/c1-14-7-3-4-10(13(16)17)11(14)5-6-12(14)15(2)18-8-9-19-15/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,16,17)/t10-,11?,12-,14+/m0/s1
InChIKeyHGXYGDBOMWZBNQ-DVRPBDGOSA-N
MW266.34 g/mol
LogP2.44
Rot. Bonds2

About (1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid

(1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid (PubChem CID 139672009) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid
PubChem CID139672009
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid
SMILESCC1([C@H]2C=CC3[C@@H](C(=O)O)CCC[C@]32C)OCCO1
InChIInChI=1S/C15H22O4/c1-14-7-3-4-10(13(16)17)11(14)5-6-12(14)15(2)18-8-9-19-15/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,16,17)/t10-,11?,12-,14+/m0/s1
InChIKeyHGXYGDBOMWZBNQ-DVRPBDGOSA-N
XLogP2.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid?
The IUPAC name of (1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid (CID 139672009) is (1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid.
What is the SMILES notation for (1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid?
The canonical SMILES for (1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid is CC1([C@H]2C=CC3[C@@H](C(=O)O)CCC[C@]32C)OCCO1.
What is the InChIKey of (1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid?
The InChIKey is HGXYGDBOMWZBNQ-DVRPBDGOSA-N. The full InChI is InChI=1S/C15H22O4/c1-14-7-3-4-10(13(16)17)11(14)5-6-12(14)15(2)18-8-9-19-15/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,16,17)/t10-,11?,12-,14+/m0/s1.
What are the key properties of (1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid?
(1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7aR)-7a-methyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,3a,4,5,6,7-hexahydroindene-4-carboxylic acid is sourced from PubChem (CID 139672009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).