(3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol

C14H24O3 — CID 100950715

IUPAC(3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol
SMILESCC(C)(C)OC1CCC2=CC(O)C(O)C[C@@]21C
InChIInChI=1S/C14H24O3/c1-13(2,3)17-12-6-5-9-7-10(15)11(16)8-14(9,12)4/h7,10-12,15-16H,5-6,8H2,1-4H3/t10?,11?,12?,14-/m0/s1
InChIKeyGHOCDOCMVIUYKN-ZGGKBRPKSA-N
MW240.34 g/mol
LogP2.02
Rot. Bonds1

About (3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol

(3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol (PubChem CID 100950715) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol.

Molecular Properties

Compound Name(3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol
PubChem CID100950715
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol
SMILESCC(C)(C)OC1CCC2=CC(O)C(O)C[C@@]21C
InChIInChI=1S/C14H24O3/c1-13(2,3)17-12-6-5-9-7-10(15)11(16)8-14(9,12)4/h7,10-12,15-16H,5-6,8H2,1-4H3/t10?,11?,12?,14-/m0/s1
InChIKeyGHOCDOCMVIUYKN-ZGGKBRPKSA-N
XLogP2.02
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
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 (3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol?
The IUPAC name of (3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol (CID 100950715) is (3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol.
What is the SMILES notation for (3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol?
The canonical SMILES for (3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol is CC(C)(C)OC1CCC2=CC(O)C(O)C[C@@]21C.
What is the InChIKey of (3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol?
The InChIKey is GHOCDOCMVIUYKN-ZGGKBRPKSA-N. The full InChI is InChI=1S/C14H24O3/c1-13(2,3)17-12-6-5-9-7-10(15)11(16)8-14(9,12)4/h7,10-12,15-16H,5-6,8H2,1-4H3/t10?,11?,12?,14-/m0/s1.
What are the key properties of (3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol?
(3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol has a molecular weight of 240.34 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-methyl-3-[(2-methylpropan-2-yl)oxy]-1,2,3,4,5,6-hexahydroindene-5,6-diol is sourced from PubChem (CID 100950715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).