(4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran

C8H12O — CID 157257141

IUPAC(4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
SMILESC1=C[C@H]2CCC[C@@H]2OC1
InChIInChI=1S/C8H12O/c1-3-7-4-2-6-9-8(7)5-1/h2,4,7-8H,1,3,5-6H2/t7-,8+/m1/s1
InChIKeyZIYCQSAFAAADBD-SFYZADRCSA-N
MW124.18 g/mol
LogP1.74
Rot. Bonds

About (4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran

(4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran (PubChem CID 157257141) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran.

Molecular Properties

Compound Name(4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
PubChem CID157257141
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
SMILESC1=C[C@H]2CCC[C@@H]2OC1
InChIInChI=1S/C8H12O/c1-3-7-4-2-6-9-8(7)5-1/h2,4,7-8H,1,3,5-6H2/t7-,8+/m1/s1
InChIKeyZIYCQSAFAAADBD-SFYZADRCSA-N
XLogP1.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The IUPAC name of (4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran (CID 157257141) is (4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran.
What is the SMILES notation for (4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The canonical SMILES for (4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran is C1=C[C@H]2CCC[C@@H]2OC1.
What is the InChIKey of (4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The InChIKey is ZIYCQSAFAAADBD-SFYZADRCSA-N. The full InChI is InChI=1S/C8H12O/c1-3-7-4-2-6-9-8(7)5-1/h2,4,7-8H,1,3,5-6H2/t7-,8+/m1/s1.
What are the key properties of (4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
(4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran has a molecular weight of 124.18 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-2,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran is sourced from PubChem (CID 157257141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).