(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C13H28BO4P3 — CID 59087590

IUPAC(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCC[C@H](CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OB(P)P)OP
InChIInChI=1S/C13H28BO4P3/c1-2-3-8(18-21)4-5-9-10-6-13(15)16-11(10)7-12(9)17-14(19)20/h8-13,15H,2-7,19-21H2,1H3/t8-,9-,10-,11+,12-,13?/m1/s1
InChIKeyFYMIFZQVXLHXQR-QWBLNCPTSA-N
MW352.10 g/mol
LogP2.61
Rot. Bonds8

About (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 59087590) has the molecular formula C13H28BO4P3 and a molecular weight of 352.10 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID59087590
Molecular FormulaC13H28BO4P3
Molecular Weight352.10 g/mol
Exact Mass352.13
IUPAC Name(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCC[C@H](CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OB(P)P)OP
InChIInChI=1S/C13H28BO4P3/c1-2-3-8(18-21)4-5-9-10-6-13(15)16-11(10)7-12(9)17-14(19)20/h8-13,15H,2-7,19-21H2,1H3/t8-,9-,10-,11+,12-,13?/m1/s1
InChIKeyFYMIFZQVXLHXQR-QWBLNCPTSA-N
XLogP2.61
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.10
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 59087590) is (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCC[C@H](CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OB(P)P)OP.
What is the InChIKey of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is FYMIFZQVXLHXQR-QWBLNCPTSA-N. The full InChI is InChI=1S/C13H28BO4P3/c1-2-3-8(18-21)4-5-9-10-6-13(15)16-11(10)7-12(9)17-14(19)20/h8-13,15H,2-7,19-21H2,1H3/t8-,9-,10-,11+,12-,13?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 352.10 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-phosphanyloxyhexyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 59087590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).