CID 90734909

C18H23BO4P2 — CID 90734909

IUPAC—
SMILES[B]P(P)O[C@@H]1CC2OC(=O)C[C@@H]2[C@H]1C=C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C18H23BO4P2/c19-25(24)23-17-11-16-15(10-18(21)22-16)14(17)9-8-13(20)7-6-12-4-2-1-3-5-12/h1-5,8-9,13-17,20H,6-7,10-11,24H2/t13-,14+,15+,16?,17+,25?/m0/s1
InChIKeyRZBVVPNMVOFIHU-JJSCFGLZSA-N
MW376.14 g/mol
LogP3.14
Rot. Bonds7

About CID 90734909

CID 90734909 (PubChem CID 90734909) has the molecular formula C18H23BO4P2 and a molecular weight of 376.14 g/mol.

Molecular Properties

Compound NameCID 90734909
PubChem CID90734909
Molecular FormulaC18H23BO4P2
Molecular Weight376.14 g/mol
Exact Mass376.12
IUPAC Name—
SMILES[B]P(P)O[C@@H]1CC2OC(=O)C[C@@H]2[C@H]1C=C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C18H23BO4P2/c19-25(24)23-17-11-16-15(10-18(21)22-16)14(17)9-8-13(20)7-6-12-4-2-1-3-5-12/h1-5,8-9,13-17,20H,6-7,10-11,24H2/t13-,14+,15+,16?,17+,25?/m0/s1
InChIKeyRZBVVPNMVOFIHU-JJSCFGLZSA-N
XLogP3.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.14
LogP ≤ 53.14
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'}

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Related Compounds

(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
[(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
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
[(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
[(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 88699255

Frequently Asked Questions

What is the IUPAC name of CID 90734909?
The IUPAC name of CID 90734909 (CID 90734909) is not available.
What is the SMILES notation for CID 90734909?
The canonical SMILES for CID 90734909 is [B]P(P)O[C@@H]1CC2OC(=O)C[C@@H]2[C@H]1C=C[C@@H](O)CCc1ccccc1.
What is the InChIKey of CID 90734909?
The InChIKey is RZBVVPNMVOFIHU-JJSCFGLZSA-N. The full InChI is InChI=1S/C18H23BO4P2/c19-25(24)23-17-11-16-15(10-18(21)22-16)14(17)9-8-13(20)7-6-12-4-2-1-3-5-12/h1-5,8-9,13-17,20H,6-7,10-11,24H2/t13-,14+,15+,16?,17+,25?/m0/s1.
What are the key properties of CID 90734909?
CID 90734909 has a molecular weight of 376.14 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90734909 is sourced from PubChem (CID 90734909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).