(1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol

C12H16O3 — CID 56945780

IUPAC(1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol
SMILESCOc1ccc2c(c1)C[C@](C)(CO)[C@@H]2O
InChIInChI=1S/C12H16O3/c1-12(7-13)6-8-5-9(15-2)3-4-10(8)11(12)14/h3-5,11,13-14H,6-7H2,1-2H3/t11-,12-/m1/s1
InChIKeyRSTFQEZRFYNUML-VXGBXAGGSA-N
MW208.26 g/mol
LogP1.28
Rot. Bonds2

About (1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol

(1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol (PubChem CID 56945780) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol
PubChem CID56945780
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol
SMILESCOc1ccc2c(c1)C[C@](C)(CO)[C@@H]2O
InChIInChI=1S/C12H16O3/c1-12(7-13)6-8-5-9(15-2)3-4-10(8)11(12)14/h3-5,11,13-14H,6-7H2,1-2H3/t11-,12-/m1/s1
InChIKeyRSTFQEZRFYNUML-VXGBXAGGSA-N
XLogP1.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol?
The IUPAC name of (1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol (CID 56945780) is (1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol?
The canonical SMILES for (1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol is COc1ccc2c(c1)C[C@](C)(CO)[C@@H]2O.
What is the InChIKey of (1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol?
The InChIKey is RSTFQEZRFYNUML-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(7-13)6-8-5-9(15-2)3-4-10(8)11(12)14/h3-5,11,13-14H,6-7H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol?
(1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol has a molecular weight of 208.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(hydroxymethyl)-5-methoxy-2-methyl-1,3-dihydroinden-1-ol is sourced from PubChem (CID 56945780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).