methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate

C12H18O4 — CID 90345884

IUPACmethyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=CCC[C@]2(C)[C@H](O)CC[C@]12O
InChIInChI=1S/C12H18O4/c1-11-6-3-4-8(10(14)16-2)12(11,15)7-5-9(11)13/h4,9,13,15H,3,5-7H2,1-2H3/t9-,11-,12+/m1/s1
InChIKeyALNDSNKQLKIEJZ-JLLWLGSASA-N
MW226.27 g/mol
LogP0.77
Rot. Bonds1

About methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate

methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate (PubChem CID 90345884) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
PubChem CID90345884
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=CCC[C@]2(C)[C@H](O)CC[C@]12O
InChIInChI=1S/C12H18O4/c1-11-6-3-4-8(10(14)16-2)12(11,15)7-5-9(11)13/h4,9,13,15H,3,5-7H2,1-2H3/t9-,11-,12+/m1/s1
InChIKeyALNDSNKQLKIEJZ-JLLWLGSASA-N
XLogP0.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate (CID 90345884) is methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate is COC(=O)C1=CCC[C@]2(C)[C@H](O)CC[C@]12O.
What is the InChIKey of methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
The InChIKey is ALNDSNKQLKIEJZ-JLLWLGSASA-N. The full InChI is InChI=1S/C12H18O4/c1-11-6-3-4-8(10(14)16-2)12(11,15)7-5-9(11)13/h4,9,13,15H,3,5-7H2,1-2H3/t9-,11-,12+/m1/s1.
What are the key properties of methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate?
methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aR,7aR)-1,3a-dihydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 90345884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).