CID 70958205

C18H26BO4P2 — CID 70958205

IUPAC—
SMILESO=C1C[C@@H]2[C@@H](CC[C@@H](O)CCc3ccccc3)[C@H](OP[B]P)C[C@@H]2O1
InChIInChI=1S/C18H26BO4P2/c20-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-16(15)11-17(14)23-25-19-24/h1-5,13-17,20,25H,6-11,24H2/t13-,14+,15+,16-,17+/m0/s1
InChIKeyPVMPHULZPKJXSO-JZAWBGDQSA-N
MW379.16 g/mol
LogP3.10
Rot. Bonds9

About CID 70958205

CID 70958205 (PubChem CID 70958205) has the molecular formula C18H26BO4P2 and a molecular weight of 379.16 g/mol.

Molecular Properties

Compound NameCID 70958205
PubChem CID70958205
Molecular FormulaC18H26BO4P2
Molecular Weight379.16 g/mol
Exact Mass379.14
IUPAC Name—
SMILESO=C1C[C@@H]2[C@@H](CC[C@@H](O)CCc3ccccc3)[C@H](OP[B]P)C[C@@H]2O1
InChIInChI=1S/C18H26BO4P2/c20-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-16(15)11-17(14)23-25-19-24/h1-5,13-17,20,25H,6-11,24H2/t13-,14+,15+,16-,17+/m0/s1
InChIKeyPVMPHULZPKJXSO-JZAWBGDQSA-N
XLogP3.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 53.10
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'}

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Related Compounds

[(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 157176988
(4S)-4-(3-hydroxy-5-phenylpentyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 58058322
[(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68802458
(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 58785122
(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
(3aR,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-4-[(3R)-5-phenyl-3-phosphanyloxypentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol;bis(tritium monohydride)
CID 159264597
CID 90734909
CID 90734909
[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl] benzoate
CID 163701283
CID 88928181
CID 88928181
5-hydroxy-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 145386555
[(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
[(5R)-4-(3-hydroxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91592167

Frequently Asked Questions

What is the IUPAC name of CID 70958205?
The IUPAC name of CID 70958205 (CID 70958205) is not available.
What is the SMILES notation for CID 70958205?
The canonical SMILES for CID 70958205 is O=C1C[C@@H]2[C@@H](CC[C@@H](O)CCc3ccccc3)[C@H](OP[B]P)C[C@@H]2O1.
What is the InChIKey of CID 70958205?
The InChIKey is PVMPHULZPKJXSO-JZAWBGDQSA-N. The full InChI is InChI=1S/C18H26BO4P2/c20-13(7-6-12-4-2-1-3-5-12)8-9-14-15-10-18(21)22-16(15)11-17(14)23-25-19-24/h1-5,13-17,20,25H,6-11,24H2/t13-,14+,15+,16-,17+/m0/s1.
What are the key properties of CID 70958205?
CID 70958205 has a molecular weight of 379.16 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70958205 is sourced from PubChem (CID 70958205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).