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

C9H13FO2 — CID 58231577

IUPAC(2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
SMILESCC1=CC(F)[C@]2(O)C[C@H](C)O[C@H]12
InChIInChI=1S/C9H13FO2/c1-5-3-7(10)9(11)4-6(2)12-8(5)9/h3,6-8,11H,4H2,1-2H3/t6-,7?,8+,9+/m0/s1
InChIKeyMZGPQAGTMIXZSQ-KKVHJZIVSA-N
MW172.20 g/mol
LogP1.19
Rot. Bonds

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

(2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol (PubChem CID 58231577) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is (2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol.

Molecular Properties

Compound Name(2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
PubChem CID58231577
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name(2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
SMILESCC1=CC(F)[C@]2(O)C[C@H](C)O[C@H]12
InChIInChI=1S/C9H13FO2/c1-5-3-7(10)9(11)4-6(2)12-8(5)9/h3,6-8,11H,4H2,1-2H3/t6-,7?,8+,9+/m0/s1
InChIKeyMZGPQAGTMIXZSQ-KKVHJZIVSA-N
XLogP1.19
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol with MolForge

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Related Compounds

(2S,3S,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
CID 58231563
(2S,3R,3aR,6aR)-3-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
CID 58231573
(3aS,4R,6aS)-4-ethyl-5-fluoro-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 134195797
(1S,2S,4S)-2-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 10034638
(3E,4R)-3-ethylidene-1-oxaspiro[4.4]nonan-4-ol
CID 11953619
(3R,4E)-4-heptylidene-2,2-dimethyloxolan-3-ol
CID 101404098
4,7,7-Trimethyl-6-oxabicyclo[3.2.1]oct-3-en-1-ol
CID 129754608
(1S,2R,4R)-3,3-difluoro-2-(hydroxymethyl)-1,6-dimethyl-7-oxabicyclo[2.2.1]hept-5-en-2-ol
CID 21577194
Xmocpoiyqfavav-yizraaeisa-
CID 21763445
(2S,3aS,6aR)-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
CID 58231579
(1R,3S,4S,7R)-1-ethyl-3-methyl-2-oxabicyclo[2.2.1]hept-5-en-7-ol
CID 59638538
(2S,3aS,6aR)-2-methoxy-6-methyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol
CID 118642523

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol?
The IUPAC name of (2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol (CID 58231577) is (2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol.
What is the SMILES notation for (2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol?
The canonical SMILES for (2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol is CC1=CC(F)[C@]2(O)C[C@H](C)O[C@H]12.
What is the InChIKey of (2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol?
The InChIKey is MZGPQAGTMIXZSQ-KKVHJZIVSA-N. The full InChI is InChI=1S/C9H13FO2/c1-5-3-7(10)9(11)4-6(2)12-8(5)9/h3,6-8,11H,4H2,1-2H3/t6-,7?,8+,9+/m0/s1.
What are the key properties of (2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol?
(2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol has a molecular weight of 172.20 g/mol, XLogP of 1.19, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aR)-4-fluoro-2,6-dimethyl-2,3,4,6a-tetrahydrocyclopenta[b]furan-3a-ol is sourced from PubChem (CID 58231577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).