(3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C9H16O3 — CID 58260975

IUPAC(3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESC[C@@H]1CC2OC(O)C[C@@H]2[C@H]1CO
InChIInChI=1S/C9H16O3/c1-5-2-8-6(7(5)4-10)3-9(11)12-8/h5-11H,2-4H2,1H3/t5-,6-,7+,8?,9?/m1/s1
InChIKeyHGKZJOBHUCWMNE-VHNUWLMSSA-N
MW172.22 g/mol
LogP0.36
Rot. Bonds1

About (3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 58260975) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID58260975
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESC[C@@H]1CC2OC(O)C[C@@H]2[C@H]1CO
InChIInChI=1S/C9H16O3/c1-5-2-8-6(7(5)4-10)3-9(11)12-8/h5-11H,2-4H2,1H3/t5-,6-,7+,8?,9?/m1/s1
InChIKeyHGKZJOBHUCWMNE-VHNUWLMSSA-N
XLogP0.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 58260975) is (3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is C[C@@H]1CC2OC(O)C[C@@H]2[C@H]1CO.
What is the InChIKey of (3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is HGKZJOBHUCWMNE-VHNUWLMSSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-2-8-6(7(5)4-10)3-9(11)12-8/h5-11H,2-4H2,1H3/t5-,6-,7+,8?,9?/m1/s1.
What are the key properties of (3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 172.22 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 58260975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).