(1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol

C10H16O2 — CID 24827574

IUPAC(1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol
SMILESC[C@@]12CCC=C[C@]1(O)CC[C@H]2O
InChIInChI=1S/C10H16O2/c1-9-5-2-3-6-10(9,12)7-4-8(9)11/h3,6,8,11-12H,2,4-5,7H2,1H3/t8-,9+,10+/m1/s1
InChIKeyGMALDRARHZLKHD-UTLUCORTSA-N
MW168.24 g/mol
LogP1.23
Rot. Bonds

About (1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol

(1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol (PubChem CID 24827574) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol.

Molecular Properties

Compound Name(1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol
PubChem CID24827574
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol
SMILESC[C@@]12CCC=C[C@]1(O)CC[C@H]2O
InChIInChI=1S/C10H16O2/c1-9-5-2-3-6-10(9,12)7-4-8(9)11/h3,6,8,11-12H,2,4-5,7H2,1H3/t8-,9+,10+/m1/s1
InChIKeyGMALDRARHZLKHD-UTLUCORTSA-N
XLogP1.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol?
The IUPAC name of (1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol (CID 24827574) is (1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol.
What is the SMILES notation for (1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol?
The canonical SMILES for (1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol is C[C@@]12CCC=C[C@]1(O)CC[C@H]2O.
What is the InChIKey of (1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol?
The InChIKey is GMALDRARHZLKHD-UTLUCORTSA-N. The full InChI is InChI=1S/C10H16O2/c1-9-5-2-3-6-10(9,12)7-4-8(9)11/h3,6,8,11-12H,2,4-5,7H2,1H3/t8-,9+,10+/m1/s1.
What are the key properties of (1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol?
(1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol has a molecular weight of 168.24 g/mol, XLogP of 1.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aS)-7a-methyl-2,3,6,7-tetrahydro-1H-indene-1,3a-diol is sourced from PubChem (CID 24827574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).