(1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol

C10H14O3 — CID 59755170

IUPAC(1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol
SMILESC[C@@H]1OC=C[C@H]2C(O)C=C(CO)[C@@H]12
InChIInChI=1S/C10H14O3/c1-6-10-7(5-11)4-9(12)8(10)2-3-13-6/h2-4,6,8-12H,5H2,1H3/t6-,8-,9?,10+/m0/s1
InChIKeyCBAODASRQXUFCL-JZQMVWGKSA-N
MW182.22 g/mol
LogP0.44
Rot. Bonds1

About (1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol

(1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol (PubChem CID 59755170) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol.

Molecular Properties

Compound Name(1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol
PubChem CID59755170
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol
SMILESC[C@@H]1OC=C[C@H]2C(O)C=C(CO)[C@@H]12
InChIInChI=1S/C10H14O3/c1-6-10-7(5-11)4-9(12)8(10)2-3-13-6/h2-4,6,8-12H,5H2,1H3/t6-,8-,9?,10+/m0/s1
InChIKeyCBAODASRQXUFCL-JZQMVWGKSA-N
XLogP0.44
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.44
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 (1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol?
The IUPAC name of (1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol (CID 59755170) is (1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol.
What is the SMILES notation for (1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol?
The canonical SMILES for (1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol is C[C@@H]1OC=C[C@H]2C(O)C=C(CO)[C@@H]12.
What is the InChIKey of (1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol?
The InChIKey is CBAODASRQXUFCL-JZQMVWGKSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-10-7(5-11)4-9(12)8(10)2-3-13-6/h2-4,6,8-12H,5H2,1H3/t6-,8-,9?,10+/m0/s1.
What are the key properties of (1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol?
(1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol has a molecular weight of 182.22 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,7aS)-7-(hydroxymethyl)-1-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-5-ol is sourced from PubChem (CID 59755170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).