2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde

C49H49ClO18 — CID 163716705

IUPAC2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(-c2cc(C=O)cc(OC)c2O)c1O.COc1cc(C=O)cc(-c2cc(C=O)cc(OC)c2OCC2CO2)c1OCC1CO1.COc1cc(C=O)ccc1O.ClCC1CO1
InChIInChI=1S/C22H22O8.C16H14O6.C8H8O3.C3H5ClO/c1-25-19-5-13(7-23)3-17(21(19)29-11-15-9-27-15)18-4-14(8-24)6-20(26-2)22(18)30-12-16-10-28-16;1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20;1-11-8-4-6(5-9)2-3-7(8)10;4-1-3-2-5-3/h3-8,15-16H,9-12H2,1-2H3;3-8,19-20H,1-2H3;2-5,10H,1H3;3H,1-2H2
InChIKeyKNZOEVUZWRMFMM-UHFFFAOYSA-N
MW961.37 g/mol
LogP6.80
Rot. Bonds19

About 2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde

2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde (PubChem CID 163716705) has the molecular formula C49H49ClO18 and a molecular weight of 961.37 g/mol. Its IUPAC name is 2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde.

Molecular Properties

Compound Name2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde
PubChem CID163716705
Molecular FormulaC49H49ClO18
Molecular Weight961.37 g/mol
Exact Mass960.26
IUPAC Name2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(-c2cc(C=O)cc(OC)c2O)c1O.COc1cc(C=O)cc(-c2cc(C=O)cc(OC)c2OCC2CO2)c1OCC1CO1.COc1cc(C=O)ccc1O.ClCC1CO1
InChIInChI=1S/C22H22O8.C16H14O6.C8H8O3.C3H5ClO/c1-25-19-5-13(7-23)3-17(21(19)29-11-15-9-27-15)18-4-14(8-24)6-20(26-2)22(18)30-12-16-10-28-16;1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20;1-11-8-4-6(5-9)2-3-7(8)10;4-1-3-2-5-3/h3-8,15-16H,9-12H2,1-2H3;3-8,19-20H,1-2H3;2-5,10H,1H3;3H,1-2H2
InChIKeyKNZOEVUZWRMFMM-UHFFFAOYSA-N
XLogP6.80
TPSA248.24 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.37
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde with MolForge

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Related Compounds

CID 130345281
CID 130345281
3,4-bis(oxiran-2-ylmethoxy)benzaldehyde
CID 175734853
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
(1E,4E)-1,5-bis[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]penta-1,4-dien-3-one
CID 102029680
4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 139058422
1,2-dimethoxybenzene;4-hydroxy-3-methoxybenzaldehyde
CID 175414068
4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
CID 174785740
(E)-3-[3,5-dimethoxy-4-(oxiran-2-ylmethoxy)phenyl]prop-2-en-1-ol
CID 177209420
furan;4-hydroxy-3-methoxybenzaldehyde
CID 174443799
4-hydroxy-3-methoxybenzaldehyde;propane-1,2,3-triol
CID 138752381
4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid
CID 134284747
2-methoxy-4-(oxiran-2-ylmethoxy)naphthalen-1-ol
CID 121473061

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde?
The IUPAC name of 2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde (CID 163716705) is 2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde.
What is the SMILES notation for 2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde?
The canonical SMILES for 2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde is COc1cc(C=O)cc(-c2cc(C=O)cc(OC)c2O)c1O.COc1cc(C=O)cc(-c2cc(C=O)cc(OC)c2OCC2CO2)c1OCC1CO1.COc1cc(C=O)ccc1O.ClCC1CO1.
What is the InChIKey of 2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde?
The InChIKey is KNZOEVUZWRMFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O8.C16H14O6.C8H8O3.C3H5ClO/c1-25-19-5-13(7-23)3-17(21(19)29-11-15-9-27-15)18-4-14(8-24)6-20(26-2)22(18)30-12-16-10-28-16;1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20;1-11-8-4-6(5-9)2-3-7(8)10;4-1-3-2-5-3/h3-8,15-16H,9-12H2,1-2H3;3-8,19-20H,1-2H3;2-5,10H,1H3;3H,1-2H2.
What are the key properties of 2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde?
2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde has a molecular weight of 961.37 g/mol, XLogP of 6.80, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)oxirane;3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde;3-[5-formyl-3-methoxy-2-(oxiran-2-ylmethoxy)phenyl]-5-methoxy-4-(oxiran-2-ylmethoxy)benzaldehyde;4-hydroxy-3-methoxybenzaldehyde is sourced from PubChem (CID 163716705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).