(4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran

C11H16O — CID 101019065

IUPAC(4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
SMILESC=C[C@H]1CC[C@H]2C=C(C)CO[C@H]21
InChIInChI=1S/C11H16O/c1-3-9-4-5-10-6-8(2)7-12-11(9)10/h3,6,9-11H,1,4-5,7H2,2H3/t9-,10-,11-/m0/s1
InChIKeyBKULPMZJQHERMA-DCAQKATOSA-N
MW164.25 g/mol
LogP2.54
Rot. Bonds1

About (4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran

(4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran (PubChem CID 101019065) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran.

Molecular Properties

Compound Name(4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
PubChem CID101019065
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
SMILESC=C[C@H]1CC[C@H]2C=C(C)CO[C@H]21
InChIInChI=1S/C11H16O/c1-3-9-4-5-10-6-8(2)7-12-11(9)10/h3,6,9-11H,1,4-5,7H2,2H3/t9-,10-,11-/m0/s1
InChIKeyBKULPMZJQHERMA-DCAQKATOSA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rose oxide
CID 27866
Rose oxide, cis-(-)-
CID 1712087
Rose oxide, cis-(+)-
CID 6432154
Rose oxide, trans-(-)-
CID 7093102
Rose oxide, trans-(+)-
CID 1712086
(3aR,7aR)-6-methyl-3-methylidene-3a,4,5,7a-tetrahydro-1-benzofuran
CID 162908127
3,9-Oxy-mentha-1,8(10)-diene
CID 22216621
9-Methyl-6-oxaspiro[4.5]dec-9-ene
CID 642971
7-[(2-Methylpropan-2-yl)oxy]bicyclo[2.2.1]hept-2-ene
CID 12835247
5-Butoxy-2-norbornene
CID 22335856
2,3,3a,4,5,7a-Hexahydro-1-benzofuran
CID 67237881
(2S,4R)-4-methyl-2-[(E)-2-methylbut-1-enyl]oxane
CID 146657605

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The IUPAC name of (4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran (CID 101019065) is (4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran.
What is the SMILES notation for (4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The canonical SMILES for (4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran is C=C[C@H]1CC[C@H]2C=C(C)CO[C@H]21.
What is the InChIKey of (4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The InChIKey is BKULPMZJQHERMA-DCAQKATOSA-N. The full InChI is InChI=1S/C11H16O/c1-3-9-4-5-10-6-8(2)7-12-11(9)10/h3,6,9-11H,1,4-5,7H2,2H3/t9-,10-,11-/m0/s1.
What are the key properties of (4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
(4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran has a molecular weight of 164.25 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aS)-7-ethenyl-3-methyl-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran is sourced from PubChem (CID 101019065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).