4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol

C10H18O3 — CID 163150938

IUPAC4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol
SMILESCC1C(O)OCC2C1CCC2(C)O
InChIInChI=1S/C10H18O3/c1-6-7-3-4-10(2,12)8(7)5-13-9(6)11/h6-9,11-12H,3-5H2,1-2H3
InChIKeyNHQQVUQIBNRSHE-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.75
Rot. Bonds

About 4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol

4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol (PubChem CID 163150938) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol.

Molecular Properties

Compound Name4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol
PubChem CID163150938
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol
SMILESCC1C(O)OCC2C1CCC2(C)O
InChIInChI=1S/C10H18O3/c1-6-7-3-4-10(2,12)8(7)5-13-9(6)11/h6-9,11-12H,3-5H2,1-2H3
InChIKeyNHQQVUQIBNRSHE-UHFFFAOYSA-N
XLogP0.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol?
The IUPAC name of 4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol (CID 163150938) is 4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol.
What is the SMILES notation for 4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol?
The canonical SMILES for 4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol is CC1C(O)OCC2C1CCC2(C)O.
What is the InChIKey of 4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol?
The InChIKey is NHQQVUQIBNRSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-7-3-4-10(2,12)8(7)5-13-9(6)11/h6-9,11-12H,3-5H2,1-2H3.
What are the key properties of 4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol?
4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol has a molecular weight of 186.25 g/mol, XLogP of 0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-3,7-diol is sourced from PubChem (CID 163150938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).