(4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran

C12H19IO — CID 134895331

IUPAC(4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
SMILESCCCCC1=C(I)C[C@H]2CCC[C@@H]2O1
InChIInChI=1S/C12H19IO/c1-2-3-6-12-10(13)8-9-5-4-7-11(9)14-12/h9,11H,2-8H2,1H3/t9-,11+/m1/s1
InChIKeyNDQFAIBKQNAHDQ-KOLCDFICSA-N
MW306.19 g/mol
LogP4.41
Rot. Bonds3

About (4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran

(4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran (PubChem CID 134895331) has the molecular formula C12H19IO and a molecular weight of 306.19 g/mol. Its IUPAC name is (4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran.

Molecular Properties

Compound Name(4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
PubChem CID134895331
Molecular FormulaC12H19IO
Molecular Weight306.19 g/mol
Exact Mass306.05
IUPAC Name(4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran
SMILESCCCCC1=C(I)C[C@H]2CCC[C@@H]2O1
InChIInChI=1S/C12H19IO/c1-2-3-6-12-10(13)8-9-5-4-7-11(9)14-12/h9,11H,2-8H2,1H3/t9-,11+/m1/s1
InChIKeyNDQFAIBKQNAHDQ-KOLCDFICSA-N
XLogP4.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 11665410
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CID 12654980
(9aR)-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[b]furan-2-one
CID 101268349
5-butyl-2-ethyl-4-hydroxyfuran-3-one
CID 139618145
(2R)-2-cyclopentyl-5-(methoxymethyl)-2,3-dihydrofuran-4-ol
CID 176964192
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclopentane;hexane;propane
CID 173273683
2-butyl-3-fluorooxirene
CID 139665601
(5R)-3-butyl-5-propyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-4-ium
CID 134848151
5-butyl-2-cyclohexyl-2,3-dihydro-1H-indole
CID 4218293
1-butyl-5-cyclopentylcyclopenta-1,3-diene
CID 159612509
(2S,3R,3aS,7aR)-2-butyl-3-iodo-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 15440255
2-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 123306364

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The IUPAC name of (4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran (CID 134895331) is (4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran.
What is the SMILES notation for (4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The canonical SMILES for (4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran is CCCCC1=C(I)C[C@H]2CCC[C@@H]2O1.
What is the InChIKey of (4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
The InChIKey is NDQFAIBKQNAHDQ-KOLCDFICSA-N. The full InChI is InChI=1S/C12H19IO/c1-2-3-6-12-10(13)8-9-5-4-7-11(9)14-12/h9,11H,2-8H2,1H3/t9-,11+/m1/s1.
What are the key properties of (4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran?
(4aR,7aS)-2-butyl-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran has a molecular weight of 306.19 g/mol, XLogP of 4.41, 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-3-iodo-4,4a,5,6,7,7a-hexahydrocyclopenta[b]pyran is sourced from PubChem (CID 134895331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).