(1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol

C13H24O2 — CID 10703779

IUPAC(1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol
SMILESCC1(C)[C@H]2CC[C@@](C)(O)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C13H24O2/c1-11(2)9-5-8-13(4,15)12(9,3)7-6-10(11)14/h9-10,14-15H,5-8H2,1-4H3/t9-,10+,12+,13-/m1/s1
InChIKeyNXDPJAULHCROIZ-RSLMWUCJSA-N
MW212.33 g/mol
LogP2.33
Rot. Bonds

About (1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol

(1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol (PubChem CID 10703779) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is (1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol.

Molecular Properties

Compound Name(1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol
PubChem CID10703779
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name(1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol
SMILESCC1(C)[C@H]2CC[C@@](C)(O)[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C13H24O2/c1-11(2)9-5-8-13(4,15)12(9,3)7-6-10(11)14/h9-10,14-15H,5-8H2,1-4H3/t9-,10+,12+,13-/m1/s1
InChIKeyNXDPJAULHCROIZ-RSLMWUCJSA-N
XLogP2.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol?
The IUPAC name of (1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol (CID 10703779) is (1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol.
What is the SMILES notation for (1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol?
The canonical SMILES for (1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol is CC1(C)[C@H]2CC[C@@](C)(O)[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol?
The InChIKey is NXDPJAULHCROIZ-RSLMWUCJSA-N. The full InChI is InChI=1S/C13H24O2/c1-11(2)9-5-8-13(4,15)12(9,3)7-6-10(11)14/h9-10,14-15H,5-8H2,1-4H3/t9-,10+,12+,13-/m1/s1.
What are the key properties of (1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol?
(1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol has a molecular weight of 212.33 g/mol, XLogP of 2.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5S,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroindene-1,5-diol is sourced from PubChem (CID 10703779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).