(3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan

C11H18O — CID 58644918

IUPAC(3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan
SMILESC=C1C[C@H]2[C@H](CC)[C@@H](C)C[C@H]2O1
InChIInChI=1S/C11H18O/c1-4-9-7(2)5-11-10(9)6-8(3)12-11/h7,9-11H,3-6H2,1-2H3/t7-,9+,10-,11+/m0/s1
InChIKeyXYZQTOMILGHVMM-CDEVMZEPSA-N
MW166.26 g/mol
LogP2.97
Rot. Bonds1

About (3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan

(3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan (PubChem CID 58644918) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan.

Molecular Properties

Compound Name(3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan
PubChem CID58644918
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan
SMILESC=C1C[C@H]2[C@H](CC)[C@@H](C)C[C@H]2O1
InChIInChI=1S/C11H18O/c1-4-9-7(2)5-11-10(9)6-8(3)12-11/h7,9-11H,3-6H2,1-2H3/t7-,9+,10-,11+/m0/s1
InChIKeyXYZQTOMILGHVMM-CDEVMZEPSA-N
XLogP2.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-ethyl-6-(5,5,5-trifluoro-2-methylidenepentyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 166846155
4,6-diethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 58210261
(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane
CID 59638521
4,6-bis(ethenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 68010758
1-Ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane
CID 72345124
4,5-Dimethyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan
CID 89351340
4-ethyl-2-methoxy-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 89362583
3-Methyl-5-methylidene-1-(2-methylpropyl)-7-propan-2-yl-2-oxabicyclo[2.2.1]heptane
CID 89798637
3-Methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan
CID 123495507
(6S)-3,6-bis(but-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 129267489
(3R,6R)-3,6-bis(but-3-enyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
CID 130281101
2-Methylidene-4-(2-methyl-4-methylidenecyclopentyl)oxolane
CID 138636501

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan?
The IUPAC name of (3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan (CID 58644918) is (3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan.
What is the SMILES notation for (3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan?
The canonical SMILES for (3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan is C=C1C[C@H]2[C@H](CC)[C@@H](C)C[C@H]2O1.
What is the InChIKey of (3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan?
The InChIKey is XYZQTOMILGHVMM-CDEVMZEPSA-N. The full InChI is InChI=1S/C11H18O/c1-4-9-7(2)5-11-10(9)6-8(3)12-11/h7,9-11H,3-6H2,1-2H3/t7-,9+,10-,11+/m0/s1.
What are the key properties of (3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan?
(3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan has a molecular weight of 166.26 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6aR)-4-ethyl-5-methyl-2-methylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan is sourced from PubChem (CID 58644918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).