(2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol

C38H52O7 — CID 164613885

IUPAC(2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol
SMILESCOc1ccc(C2OCC(=CCC/C(C)=C/CC/C(C)=C/CC[C@]3(C)CCc4c(C)c(O)c(CO)c(C)c4O3)CO2)cc1OC
InChIInChI=1S/C38H52O7/c1-25(13-9-15-29-23-43-37(44-24-29)30-16-17-33(41-6)34(21-30)42-7)11-8-12-26(2)14-10-19-38(5)20-18-31-27(3)35(40)32(22-39)28(4)36(31)45-38/h11,14-17,21,37,39-40H,8-10,12-13,18-20,22-24H2,1-7H3/b25-11+,26-14+,29-15-/t37?,38-/m1/s1
InChIKeyBMCBIFNYGAIKGL-AWVBRANMSA-N
MW620.83 g/mol
LogP8.51
Rot. Bonds13

About (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol

(2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol (PubChem CID 164613885) has the molecular formula C38H52O7 and a molecular weight of 620.83 g/mol. Its IUPAC name is (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name(2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol
PubChem CID164613885
Molecular FormulaC38H52O7
Molecular Weight620.83 g/mol
Exact Mass620.37
IUPAC Name(2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol
SMILESCOc1ccc(C2OCC(=CCC/C(C)=C/CC/C(C)=C/CC[C@]3(C)CCc4c(C)c(O)c(CO)c(C)c4O3)CO2)cc1OC
InChIInChI=1S/C38H52O7/c1-25(13-9-15-29-23-43-37(44-24-29)30-16-17-33(41-6)34(21-30)42-7)11-8-12-26(2)14-10-19-38(5)20-18-31-27(3)35(40)32(22-39)28(4)36(31)45-38/h11,14-17,21,37,39-40H,8-10,12-13,18-20,22-24H2,1-7H3/b25-11+,26-14+,29-15-/t37?,38-/m1/s1
InChIKeyBMCBIFNYGAIKGL-AWVBRANMSA-N
XLogP8.51
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol 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

Licogliflozin
CID 52913524
Secoisolariciresinol Diglucoside
CID 9917980
Kazinol B
CID 480869
Npc19578
CID 74328989
3'-Hydroxy-4'-methoxyglabridin
CID 10338211
2-((7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14521083
12a-HYDROXY-5-DEOXYDEHYDROMUNDUSERONE
CID 4620898
(+)-Secoisolariciresinoldiglucoside
CID 72189390
Schweinfurthin A
CID 643462
Schweinfurthin B
CID 643463
Vedelianin
CID 643539
Schweinfurthin E
CID 16116472

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol?
The IUPAC name of (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol (CID 164613885) is (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol.
What is the SMILES notation for (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol?
The canonical SMILES for (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol is COc1ccc(C2OCC(=CCC/C(C)=C/CC/C(C)=C/CC[C@]3(C)CCc4c(C)c(O)c(CO)c(C)c4O3)CO2)cc1OC.
What is the InChIKey of (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol?
The InChIKey is BMCBIFNYGAIKGL-AWVBRANMSA-N. The full InChI is InChI=1S/C38H52O7/c1-25(13-9-15-29-23-43-37(44-24-29)30-16-17-33(41-6)34(21-30)42-7)11-8-12-26(2)14-10-19-38(5)20-18-31-27(3)35(40)32(22-39)28(4)36(31)45-38/h11,14-17,21,37,39-40H,8-10,12-13,18-20,22-24H2,1-7H3/b25-11+,26-14+,29-15-/t37?,38-/m1/s1.
What are the key properties of (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol?
(2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol has a molecular weight of 620.83 g/mol, XLogP of 8.51, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3E,7E)-11-[2-(3,4-dimethoxyphenyl)-1,3-dioxan-5-ylidene]-4,8-dimethylundeca-3,7-dienyl]-7-(hydroxymethyl)-2,5,8-trimethyl-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 164613885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).