1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one

C28H40O10 — CID 88655690

IUPAC1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one
SMILESCOCOc1cc(OCOC)c(CC(=O)Cc2cc(OC)c(OCOC)c(OC)c2)c(O)c1CCC(C)C
InChIInChI=1S/C28H40O10/c1-18(2)8-9-21-23(36-15-31-3)14-24(37-16-32-4)22(27(21)30)13-20(29)10-19-11-25(34-6)28(38-17-33-5)26(12-19)35-7/h11-12,14,18,30H,8-10,13,15-17H2,1-7H3
InChIKeyKIDPNPSYIDQUGJ-UHFFFAOYSA-N
MW536.62 g/mol
LogP4.30
Rot. Bonds18

About 1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one

1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one (PubChem CID 88655690) has the molecular formula C28H40O10 and a molecular weight of 536.62 g/mol. Its IUPAC name is 1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one
PubChem CID88655690
Molecular FormulaC28H40O10
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Name1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one
SMILESCOCOc1cc(OCOC)c(CC(=O)Cc2cc(OC)c(OCOC)c(OC)c2)c(O)c1CCC(C)C
InChIInChI=1S/C28H40O10/c1-18(2)8-9-21-23(36-15-31-3)14-24(37-16-32-4)22(27(21)30)13-20(29)10-19-11-25(34-6)28(38-17-33-5)26(12-19)35-7/h11-12,14,18,30H,8-10,13,15-17H2,1-7H3
InChIKeyKIDPNPSYIDQUGJ-UHFFFAOYSA-N
XLogP4.30
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]pentanoic acid
CID 19816113
1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]propan-2-amine
CID 65364643
5-(chloromethyl)-1,3-dimethoxy-2-(methoxymethoxy)benzene
CID 65364393
2-(hydroperoxymethyl)-5-methoxy-6-(3-methylbutyl)-3-(2-phenylethyl)phenol
CID 22986328
2,6-dimethoxy-3-(3-methylbutyl)-4-(4-methylpentyl)phenol
CID 18175867
1,3,4-trimethoxy-2,5-bis(methoxymethoxy)benzene
CID 56613855
1,2,3-trimethoxy-5-[2-[4-methoxy-2,3-bis(methoxymethoxy)phenyl]ethyl]benzene
CID 11373561
2-hydroxy-4-methoxy-3-(3-methylbutyl)-6-(3-phenylprop-1-enyl)benzoic acid
CID 123629568
3-chloro-1,4-dimethoxy-2,5-bis(methoxymethoxy)benzene
CID 56613923
3-methoxy-2-(3-methylbutyl)phenol
CID 141105088
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870541

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one?
The IUPAC name of 1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one (CID 88655690) is 1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one?
The canonical SMILES for 1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one is COCOc1cc(OCOC)c(CC(=O)Cc2cc(OC)c(OCOC)c(OC)c2)c(O)c1CCC(C)C.
What is the InChIKey of 1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one?
The InChIKey is KIDPNPSYIDQUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O10/c1-18(2)8-9-21-23(36-15-31-3)14-24(37-16-32-4)22(27(21)30)13-20(29)10-19-11-25(34-6)28(38-17-33-5)26(12-19)35-7/h11-12,14,18,30H,8-10,13,15-17H2,1-7H3.
What are the key properties of 1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one?
1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one has a molecular weight of 536.62 g/mol, XLogP of 4.30, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]-3-[2-hydroxy-4,6-bis(methoxymethoxy)-3-(3-methylbutyl)phenyl]propan-2-one is sourced from PubChem (CID 88655690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).