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

C18H25BO4P2 — CID 91401543

IUPAC(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-(3-hydroxy-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](C=CC(O)CCc3ccccc3)[C@H](OB(P)P)C[C@@H]2O1
InChIInChI=1S/C18H25BO4P2/c20-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-16(15)11-17(14)23-19(24)25/h1-5,8-9,13-17,20H,6-7,10-11,24-25H2/t13?,14-,15-,16+,17-/m1/s1
InChIKeyIUIXIYPYGWPTKM-MUOSFQKXSA-N
MW378.15 g/mol
LogP2.61
Rot. Bonds7

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

(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-(3-hydroxy-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 91401543) has the molecular formula C18H25BO4P2 and a molecular weight of 378.15 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-(3-hydroxy-5-phenylpent-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-(3-hydroxy-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID91401543
Molecular FormulaC18H25BO4P2
Molecular Weight378.15 g/mol
Exact Mass378.13
IUPAC Name(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-(3-hydroxy-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@@H]2[C@@H](C=CC(O)CCc3ccccc3)[C@H](OB(P)P)C[C@@H]2O1
InChIInChI=1S/C18H25BO4P2/c20-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-16(15)11-17(14)23-19(24)25/h1-5,8-9,13-17,20H,6-7,10-11,24-25H2/t13?,14-,15-,16+,17-/m1/s1
InChIKeyIUIXIYPYGWPTKM-MUOSFQKXSA-N
XLogP2.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.15
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-(3-hydroxy-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

5-bis(phosphanyl)boranyloxy-4-[(E)-5-phenyl-3-phosphanyloxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 20821710
(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
CID 90734909
CID 90734909
[(5R)-4-(3-hydroxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91592167
[(5R,6aS)-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 143288527
5-hydroxy-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 145386555
CID 88928181
CID 88928181
[(3aR,4R,5R,6aS)-4-[(E,3S)-5-(3-bromophenyl)-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 10099361
[4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 76651178
[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 56618537
[(3aR,4R)-4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59941496
(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E,3R)-3-hydroxypent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 158398353

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-(3-hydroxy-5-phenylpent-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-(3-hydroxy-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 91401543) is (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-(3-hydroxy-5-phenylpent-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-(3-hydroxy-5-phenylpent-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-(3-hydroxy-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@@H]2[C@@H](C=CC(O)CCc3ccccc3)[C@H](OB(P)P)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-(3-hydroxy-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is IUIXIYPYGWPTKM-MUOSFQKXSA-N. The full InChI is InChI=1S/C18H25BO4P2/c20-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-16(15)11-17(14)23-19(24)25/h1-5,8-9,13-17,20H,6-7,10-11,24-25H2/t13?,14-,15-,16+,17-/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-(3-hydroxy-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-(3-hydroxy-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 378.15 g/mol, XLogP of 2.61, 7 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-(3-hydroxy-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 91401543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).