[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)

C26H29FeNO5 — CID 139238734

IUPAC[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
SMILESCC1(C)O[C@H]2O[C@H](CNC([O-])=C3C=CC=C3)[C@H](OCc3ccccc3)[C@H]2O1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C21H25NO5.C5H5.Fe/c1-21(2)26-18-17(24-13-14-8-4-3-5-9-14)16(25-20(18)27-21)12-22-19(23)15-10-6-7-11-15;1-2-4-5-3-1;/h3-11,16-18,20,22-23H,12-13H2,1-2H3;1-5H;/q;-1;+2/p-1/t16-,17+,18-,20-;;/m1../s1
InChIKeyMXZYMAYGVBBZEJ-DJLCDRMGSA-M
MW491.37 g/mol
LogP3.14
Rot. Bonds6

About [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)

[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) (PubChem CID 139238734) has the molecular formula C26H29FeNO5 and a molecular weight of 491.37 g/mol. Its IUPAC name is [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Name[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
PubChem CID139238734
Molecular FormulaC26H29FeNO5
Molecular Weight491.37 g/mol
Exact Mass491.14
IUPAC Name[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)
SMILESCC1(C)O[C@H]2O[C@H](CNC([O-])=C3C=CC=C3)[C@H](OCc3ccccc3)[C@H]2O1.[Fe+2].c1cc[cH-]c1
InChIInChI=1S/C21H25NO5.C5H5.Fe/c1-21(2)26-18-17(24-13-14-8-4-3-5-9-14)16(25-20(18)27-21)12-22-19(23)15-10-6-7-11-15;1-2-4-5-3-1;/h3-11,16-18,20,22-23H,12-13H2,1-2H3;1-5H;/q;-1;+2/p-1/t16-,17+,18-,20-;;/m1../s1
InChIKeyMXZYMAYGVBBZEJ-DJLCDRMGSA-M
XLogP3.14
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) with MolForge

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Related Compounds

D-Glucofuranose,5-O-benzylidene-6-deoxy-6-(2-hydroxyethylamino)-1,2-O-isopropylidene-
CID 234219
N-[[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N'-[[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]dodecane-1,12-diamine
CID 76330059
N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N'-[[(3aS,5S,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]heptane-1,7-diamine
CID 76315524
N-[[(3aS,5S,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N'-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]dodecane-1,12-diamine
CID 76333678
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine
CID 139238740
N-[[(3aS,5S,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N'-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]decane-1,10-diamine
CID 76315525
N-[[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N'-[[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]heptane-1,7-diamine
CID 76319220
3-C-(N-Benzyloxycarbonyl)aminomethyl-3-deoxy-1,2:5,6-di-\ O-isopropylidene-alpha-D-allofuranose
CID 168326395
N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 11729093
2-chloro-N-[(2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl]ethanamine;hydrochloride
CID 24194525
2-[(2,2-Dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methylamino]ethanol;hydrochloride
CID 24194526
4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione
CID 72793501

Frequently Asked Questions

What is the IUPAC name of [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) (CID 139238734) is [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) is CC1(C)O[C@H]2O[C@H](CNC([O-])=C3C=CC=C3)[C@H](OCc3ccccc3)[C@H]2O1.[Fe+2].c1cc[cH-]c1.
What is the InChIKey of [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is MXZYMAYGVBBZEJ-DJLCDRMGSA-M. The full InChI is InChI=1S/C21H25NO5.C5H5.Fe/c1-21(2)26-18-17(24-13-14-8-4-3-5-9-14)16(25-20(18)27-21)12-22-19(23)15-10-6-7-11-15;1-2-4-5-3-1;/h3-11,16-18,20,22-23H,12-13H2,1-2H3;1-5H;/q;-1;+2/p-1/t16-,17+,18-,20-;;/m1../s1.
What are the key properties of [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+)?
[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 491.37 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-cyclopenta-2,4-dien-1-ylidenemethanolate;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 139238734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).