(1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid

C13H16O5 — CID 71405237

IUPAC(1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCOc1cc2c(c(OC)c1OC)CC[C@@H]2C(=O)O
InChIInChI=1S/C13H16O5/c1-16-10-6-9-7(4-5-8(9)13(14)15)11(17-2)12(10)18-3/h6,8H,4-5H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyPSCIKICHKWTSRA-QMMMGPOBSA-N
MW252.27 g/mol
LogP1.83
Rot. Bonds4

About (1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid

(1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 71405237) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID71405237
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESCOc1cc2c(c(OC)c1OC)CC[C@@H]2C(=O)O
InChIInChI=1S/C13H16O5/c1-16-10-6-9-7(4-5-8(9)13(14)15)11(17-2)12(10)18-3/h6,8H,4-5H2,1-3H3,(H,14,15)/t8-/m0/s1
InChIKeyPSCIKICHKWTSRA-QMMMGPOBSA-N
XLogP1.83
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of (1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid (CID 71405237) is (1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for (1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for (1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid is COc1cc2c(c(OC)c1OC)CC[C@@H]2C(=O)O.
What is the InChIKey of (1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is PSCIKICHKWTSRA-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-10-6-9-7(4-5-8(9)13(14)15)11(17-2)12(10)18-3/h6,8H,4-5H2,1-3H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid?
(1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,5,6-trimethoxy-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 71405237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).