(3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

C16H27O5P — CID 25213378

IUPAC(3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESCCCCC[C@@H]1OC[C@H]2CC(=O)C(P(=O)(OCC)OCC)=C21
InChIInChI=1S/C16H27O5P/c1-4-7-8-9-14-15-12(11-19-14)10-13(17)16(15)22(18,20-5-2)21-6-3/h12,14H,4-11H2,1-3H3/t12-,14+/m1/s1
InChIKeyDAHLUBLTIJCKTA-OCCSQVGLSA-N
MW330.36 g/mol
LogP4.07
Rot. Bonds9

About (3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one

(3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (PubChem CID 25213378) has the molecular formula C16H27O5P and a molecular weight of 330.36 g/mol. Its IUPAC name is (3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.

Molecular Properties

Compound Name(3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
PubChem CID25213378
Molecular FormulaC16H27O5P
Molecular Weight330.36 g/mol
Exact Mass330.16
IUPAC Name(3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
SMILESCCCCC[C@@H]1OC[C@H]2CC(=O)C(P(=O)(OCC)OCC)=C21
InChIInChI=1S/C16H27O5P/c1-4-7-8-9-14-15-12(11-19-14)10-13(17)16(15)22(18,20-5-2)21-6-3/h12,14H,4-11H2,1-3H3/t12-,14+/m1/s1
InChIKeyDAHLUBLTIJCKTA-OCCSQVGLSA-N
XLogP4.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one with MolForge

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Related Compounds

2-diethoxyphosphoryl-3-octylcyclopent-2-en-1-one
CID 102131373
2-diethoxyphosphoryl-3-trimethylsilylcyclopent-2-en-1-one
CID 102131380
3-butyl-4-diethoxyphosphoryl-1,4,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 102485306
4-undecylcyclopentane-1,2-dione
CID 54303237
2-hexyloxetan-3-one
CID 174264263
3,6-diheptyl-1,4-dioxane-2,5-dione
CID 14460388
6-undecyloxane-2,3-dione
CID 90743171
4-dodecyloxetan-2-one
CID 90110174
(2R)-2-pentyloxirane
CID 11147691
2-(4-diethoxyphosphorylphenyl)-1,3-dioxolane
CID 2773704
2-bromo-3-hydroxy-5-pentylcyclohex-2-en-1-one
CID 12757810
1-hexyl-7-phenyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 102384102

Frequently Asked Questions

What is the IUPAC name of (3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The IUPAC name of (3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one (CID 25213378) is (3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one.
What is the SMILES notation for (3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The canonical SMILES for (3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is CCCCC[C@@H]1OC[C@H]2CC(=O)C(P(=O)(OCC)OCC)=C21.
What is the InChIKey of (3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
The InChIKey is DAHLUBLTIJCKTA-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H27O5P/c1-4-7-8-9-14-15-12(11-19-14)10-13(17)16(15)22(18,20-5-2)21-6-3/h12,14H,4-11H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of (3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one?
(3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one has a molecular weight of 330.36 g/mol, XLogP of 4.07, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6aS)-4-diethoxyphosphoryl-3-pentyl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one is sourced from PubChem (CID 25213378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).