(2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol

C9H14O3 — CID 118642523

IUPAC(2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
SMILESCO[C@@H]1C[C@@]2(O)CC=C(C)[C@H]2O1
InChIInChI=1S/C9H14O3/c1-6-3-4-9(10)5-7(11-2)12-8(6)9/h3,7-8,10H,4-5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyYSEJUSQPTXTIIT-YIZRAAEISA-N
MW170.21 g/mol
LogP0.83
Rot. Bonds1

About (2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol

(2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol (PubChem CID 118642523) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol.

Molecular Properties

Compound Name(2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
PubChem CID118642523
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
SMILESCO[C@@H]1C[C@@]2(O)CC=C(C)[C@H]2O1
InChIInChI=1S/C9H14O3/c1-6-3-4-9(10)5-7(11-2)12-8(6)9/h3,7-8,10H,4-5H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyYSEJUSQPTXTIIT-YIZRAAEISA-N
XLogP0.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
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 (2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol?
The IUPAC name of (2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol (CID 118642523) is (2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol.
What is the SMILES notation for (2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol?
The canonical SMILES for (2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol is CO[C@@H]1C[C@@]2(O)CC=C(C)[C@H]2O1.
What is the InChIKey of (2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol?
The InChIKey is YSEJUSQPTXTIIT-YIZRAAEISA-N. The full InChI is InChI=1S/C9H14O3/c1-6-3-4-9(10)5-7(11-2)12-8(6)9/h3,7-8,10H,4-5H2,1-2H3/t7-,8+,9-/m0/s1.
What are the key properties of (2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol?
(2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol has a molecular weight of 170.21 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol is sourced from PubChem (CID 118642523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).