(3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C22H31BO3P2 — CID 123138537

IUPAC(3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[C@H](C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1PPB=O)CCc1ccccc1
InChIInChI=1S/C22H31BO3P2/c1-22(2,3)16(10-9-15-7-5-4-6-8-15)11-12-17-18-13-21(24)26-19(18)14-20(17)27-28-23-25/h4-8,11-12,16-20,27-28H,9-10,13-14H2,1-3H3/t16-,17+,18+,19-,20+/m0/s1
InChIKeySEORJUDYUDAJCP-MFKWGIFDSA-N
MW416.25 g/mol
LogP5.39
Rot. Bonds8

About (3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 123138537) has the molecular formula C22H31BO3P2 and a molecular weight of 416.25 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID123138537
Molecular FormulaC22H31BO3P2
Molecular Weight416.25 g/mol
Exact Mass416.18
IUPAC Name(3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)(C)[C@H](C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1PPB=O)CCc1ccccc1
InChIInChI=1S/C22H31BO3P2/c1-22(2,3)16(10-9-15-7-5-4-6-8-15)11-12-17-18-13-21(24)26-19(18)14-20(17)27-28-23-25/h4-8,11-12,16-20,27-28H,9-10,13-14H2,1-3H3/t16-,17+,18+,19-,20+/m0/s1
InChIKeySEORJUDYUDAJCP-MFKWGIFDSA-N
XLogP5.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.25
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 123138537) is (3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)(C)[C@H](C=C[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1PPB=O)CCc1ccccc1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is SEORJUDYUDAJCP-MFKWGIFDSA-N. The full InChI is InChI=1S/C22H31BO3P2/c1-22(2,3)16(10-9-15-7-5-4-6-8-15)11-12-17-18-13-21(24)26-19(18)14-20(17)27-28-23-25/h4-8,11-12,16-20,27-28H,9-10,13-14H2,1-3H3/t16-,17+,18+,19-,20+/m0/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 416.25 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(3S)-4,4-dimethyl-3-(2-phenylethyl)pent-1-enyl]-5-(2-oxoboranyldiphosphanyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 123138537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).