CID 89201025

C17H27BO5 — CID 89201025

IUPAC—
SMILES[B]C(/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](OC)C[C@H]1O)OC
InChIInChI=1S/C17H27BO5/c1-22-15-11-14(19)12(9-10-16(18)23-2)13(15)7-5-3-4-6-8-17(20)21/h3,5,9-10,12-16,19H,4,6-8,11H2,1-2H3,(H,20,21)/b5-3-,10-9+/t12-,13-,14-,15+,16?/m1/s1
InChIKeyUEGZPFYKCLGURD-ZQBWXTBTSA-N
MW322.21 g/mol
LogP1.90
Rot. Bonds10

About CID 89201025

CID 89201025 (PubChem CID 89201025) has the molecular formula C17H27BO5 and a molecular weight of 322.21 g/mol.

Molecular Properties

Compound NameCID 89201025
PubChem CID89201025
Molecular FormulaC17H27BO5
Molecular Weight322.21 g/mol
Exact Mass322.20
IUPAC Name—
SMILES[B]C(/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](OC)C[C@H]1O)OC
InChIInChI=1S/C17H27BO5/c1-22-15-11-14(19)12(9-10-16(18)23-2)13(15)7-5-3-4-6-8-17(20)21/h3,5,9-10,12-16,19H,4,6-8,11H2,1-2H3,(H,20,21)/b5-3-,10-9+/t12-,13-,14-,15+,16?/m1/s1
InChIKeyUEGZPFYKCLGURD-ZQBWXTBTSA-N
XLogP1.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 91807823
CID 91807823
(Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 143845917
(1R,2S,4R)-3-[(Z)-7-hydroxyhept-2-enyl]-2-[(E)-8-hydroxyoct-1-enyl]-4-methoxycyclopentan-1-ol
CID 67586033
(Z)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 10522105
(Z)-7-[(1S,2S,3R,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 139593376
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
7-[(1R,2R)-3,5-dihydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoic acid
CID 54213053
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5E)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 124586049
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 133126547

Frequently Asked Questions

What is the IUPAC name of CID 89201025?
The IUPAC name of CID 89201025 (CID 89201025) is not available.
What is the SMILES notation for CID 89201025?
The canonical SMILES for CID 89201025 is [B]C(/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](OC)C[C@H]1O)OC.
What is the InChIKey of CID 89201025?
The InChIKey is UEGZPFYKCLGURD-ZQBWXTBTSA-N. The full InChI is InChI=1S/C17H27BO5/c1-22-15-11-14(19)12(9-10-16(18)23-2)13(15)7-5-3-4-6-8-17(20)21/h3,5,9-10,12-16,19H,4,6-8,11H2,1-2H3,(H,20,21)/b5-3-,10-9+/t12-,13-,14-,15+,16?/m1/s1.
What are the key properties of CID 89201025?
CID 89201025 has a molecular weight of 322.21 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89201025 is sourced from PubChem (CID 89201025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).