(2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol

C13H20O4 — CID 102394602

IUPAC(2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol
SMILESC=C1[C@H](OCOC)CC2=CC(O)C(O)C[C@]12C
InChIInChI=1S/C13H20O4/c1-8-12(17-7-16-3)5-9-4-10(14)11(15)6-13(8,9)2/h4,10-12,14-15H,1,5-7H2,2-3H3/t10?,11?,12-,13-/m1/s1
InChIKeyFLGPQWIDHKYKLT-FIYWTHMPSA-N
MW240.30 g/mol
LogP0.99
Rot. Bonds3

About (2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol

(2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol (PubChem CID 102394602) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol.

Molecular Properties

Compound Name(2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol
PubChem CID102394602
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol
SMILESC=C1[C@H](OCOC)CC2=CC(O)C(O)C[C@]12C
InChIInChI=1S/C13H20O4/c1-8-12(17-7-16-3)5-9-4-10(14)11(15)6-13(8,9)2/h4,10-12,14-15H,1,5-7H2,2-3H3/t10?,11?,12-,13-/m1/s1
InChIKeyFLGPQWIDHKYKLT-FIYWTHMPSA-N
XLogP0.99
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol?
The IUPAC name of (2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol (CID 102394602) is (2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol.
What is the SMILES notation for (2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol?
The canonical SMILES for (2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol is C=C1[C@H](OCOC)CC2=CC(O)C(O)C[C@]12C.
What is the InChIKey of (2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol?
The InChIKey is FLGPQWIDHKYKLT-FIYWTHMPSA-N. The full InChI is InChI=1S/C13H20O4/c1-8-12(17-7-16-3)5-9-4-10(14)11(15)6-13(8,9)2/h4,10-12,14-15H,1,5-7H2,2-3H3/t10?,11?,12-,13-/m1/s1.
What are the key properties of (2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol?
(2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol has a molecular weight of 240.30 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS)-2-(methoxymethoxy)-3a-methyl-3-methylidene-2,4,5,6-tetrahydro-1H-indene-5,6-diol is sourced from PubChem (CID 102394602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).