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

C12H20O — CID 134981525

IUPAC(4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
SMILESCCCCC1=CC[C@H]2CCC[C@@H]2O1
InChIInChI=1S/C12H20O/c1-2-3-6-11-9-8-10-5-4-7-12(10)13-11/h9-10,12H,2-8H2,1H3/t10-,12+/m1/s1
InChIKeyDSZZTJVWIHUZIK-PWSUYJOCSA-N
MW180.29 g/mol
LogP3.65
Rot. Bonds3

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

(4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran (PubChem CID 134981525) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran.

Molecular Properties

Compound Name(4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
PubChem CID134981525
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
SMILESCCCCC1=CC[C@H]2CCC[C@@H]2O1
InChIInChI=1S/C12H20O/c1-2-3-6-11-9-8-10-5-4-7-12(10)13-11/h9-10,12H,2-8H2,1H3/t10-,12+/m1/s1
InChIKeyDSZZTJVWIHUZIK-PWSUYJOCSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4aR,7aS)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 23234127
(4aR)-2-butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 178327309
Hexahydrobenzofuran
CID 67237882
1-(2-Cyclopentylethoxy)-3-fluorocyclohexa-1,3-diene
CID 71062125
(2Z,3aR,6aR)-2-pentylidene-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan
CID 12791822
(3R)-3-methyl-16-oxabicyclo[10.3.1]hexadec-1(15)-ene
CID 25191177
(4aR,7aS)-3-bromo-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 121003656
(4aR,7aS)-2-butyl-3-chloro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 121003686
(4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 134895331
(2S,3aR)-2-ethoxy-2,3,3a,4,5,6-hexahydro-1H-indene
CID 134970238
(1R,4S,7r)-7-(heptyloxy)bicyclo[2.2.1]hept-2-ene
CID 169432261
2-Butyl-3-fluoro-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
CID 13597798

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The IUPAC name of (4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran (CID 134981525) is (4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran.
What is the SMILES notation for (4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The canonical SMILES for (4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran is CCCCC1=CC[C@H]2CCC[C@@H]2O1.
What is the InChIKey of (4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The InChIKey is DSZZTJVWIHUZIK-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H20O/c1-2-3-6-11-9-8-10-5-4-7-12(10)13-11/h9-10,12H,2-8H2,1H3/t10-,12+/m1/s1.
What are the key properties of (4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
(4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran has a molecular weight of 180.29 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-2-butyl-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran is sourced from PubChem (CID 134981525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).