(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C18H26BO4P3 — CID 91564742

IUPAC(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](C=C[C@H](CCc3ccccc3)OP)[C@H](OB(P)P)C[C@@H]2O1
InChIInChI=1S/C18H26BO4P3/c20-18-10-15-14(17(22-19(24)25)11-16(15)21-18)9-8-13(23-26)7-6-12-4-2-1-3-5-12/h1-5,8-9,13-17H,6-7,10-11,24-26H2/t13-,14+,15+,16-,17+/m0/s1
InChIKeyATMZEMITJCRMIZ-JZAWBGDQSA-N
MW410.14 g/mol
LogP3.42
Rot. Bonds8

About (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 91564742) has the molecular formula C18H26BO4P3 and a molecular weight of 410.14 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID91564742
Molecular FormulaC18H26BO4P3
Molecular Weight410.14 g/mol
Exact Mass410.11
IUPAC Name(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](C=C[C@H](CCc3ccccc3)OP)[C@H](OB(P)P)C[C@@H]2O1
InChIInChI=1S/C18H26BO4P3/c20-18-10-15-14(17(22-19(24)25)11-16(15)21-18)9-8-13(23-26)7-6-12-4-2-1-3-5-12/h1-5,8-9,13-17H,6-7,10-11,24-26H2/t13-,14+,15+,16-,17+/m0/s1
InChIKeyATMZEMITJCRMIZ-JZAWBGDQSA-N
XLogP3.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.14
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 91564742) is (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2[C@@H](C=C[C@H](CCc3ccccc3)OP)[C@H](OB(P)P)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is ATMZEMITJCRMIZ-JZAWBGDQSA-N. The full InChI is InChI=1S/C18H26BO4P3/c20-18-10-15-14(17(22-19(24)25)11-16(15)21-18)9-8-13(23-26)7-6-12-4-2-1-3-5-12/h1-5,8-9,13-17H,6-7,10-11,24-26H2/t13-,14+,15+,16-,17+/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 410.14 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 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-[(3S)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 91564742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).