CID 72947645

C28H37BFeO6+2 — CID 72947645

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](B2O[C@@H](C3COC4(CCCCC4)O3)[C@H](C3COC4(CCCCC4)O3)O2)[CH]1.[Fe+2]
InChIInChI=1S/C23H32BO6.C5H5.Fe/c1-5-11-22(12-6-1)25-15-18(27-22)20-21(30-24(29-20)17-9-3-4-10-17)19-16-26-23(28-19)13-7-2-8-14-23;1-2-4-5-3-1;/h3-4,9-10,18-21H,1-2,5-8,11-16H2;1-5H;/q;;+2/t18?,19?,20-,21-;;/m0../s1
InChIKeyHFXPAWONBOGLTB-WHNUISMOSA-N
MW536.26 g/mol
LogP4.37
Rot. Bonds3

About CID 72947645

CID 72947645 (PubChem CID 72947645) has the molecular formula C28H37BFeO6+2 and a molecular weight of 536.26 g/mol.

Molecular Properties

Compound NameCID 72947645
PubChem CID72947645
Molecular FormulaC28H37BFeO6+2
Molecular Weight536.26 g/mol
Exact Mass536.20
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](B2O[C@@H](C3COC4(CCCCC4)O3)[C@H](C3COC4(CCCCC4)O3)O2)[CH]1.[Fe+2]
InChIInChI=1S/C23H32BO6.C5H5.Fe/c1-5-11-22(12-6-1)25-15-18(27-22)20-21(30-24(29-20)17-9-3-4-10-17)19-16-26-23(28-19)13-7-2-8-14-23;1-2-4-5-3-1;/h3-4,9-10,18-21H,1-2,5-8,11-16H2;1-5H;/q;;+2/t18?,19?,20-,21-;;/m0../s1
InChIKeyHFXPAWONBOGLTB-WHNUISMOSA-N
XLogP4.37
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.26
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 72947645 with MolForge

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

Launch Full Analysis

Related Compounds

(3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]
CID 154535606
(3aS,6S,6aS)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one
CID 10290918
(3aS,4R,6R,6aS)-6-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 57337795
(3aS,4R,6S,6aR)-6-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 7064562
(1S,6S,8S)-6-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[2,4,7,11-tetraoxatricyclo[6.4.0.01,5]dodecane-3,1'-cyclohexane]-10-one
CID 155630680
(3R)-3-[(2R)-2,5-dihydrofuran-2-yl]-1,4-dioxaspiro[4.5]decane
CID 135038138
(3S,4R,6S)-6-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]oxane-3,4-diol
CID 101424166
CID 70790447
CID 70790447
(3aS,5R,6S,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-methoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 11898729
(3aR,5S,6R,6aS)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 100870017
(3aS,5R,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-propoxyspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 11901022
(14R)-17,19-dioxatricyclo[11.3.2.11,14]nonadecane
CID 135028450

Frequently Asked Questions

What is the IUPAC name of CID 72947645?
The IUPAC name of CID 72947645 (CID 72947645) is not available.
What is the SMILES notation for CID 72947645?
The canonical SMILES for CID 72947645 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](B2O[C@@H](C3COC4(CCCCC4)O3)[C@H](C3COC4(CCCCC4)O3)O2)[CH]1.[Fe+2].
What is the InChIKey of CID 72947645?
The InChIKey is HFXPAWONBOGLTB-WHNUISMOSA-N. The full InChI is InChI=1S/C23H32BO6.C5H5.Fe/c1-5-11-22(12-6-1)25-15-18(27-22)20-21(30-24(29-20)17-9-3-4-10-17)19-16-26-23(28-19)13-7-2-8-14-23;1-2-4-5-3-1;/h3-4,9-10,18-21H,1-2,5-8,11-16H2;1-5H;/q;;+2/t18?,19?,20-,21-;;/m0../s1.
What are the key properties of CID 72947645?
CID 72947645 has a molecular weight of 536.26 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72947645 is sourced from PubChem (CID 72947645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).