(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one

C58H60O6 — CID 25253546

IUPAC(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3c(cc(OCc4ccccc4)c(CC=C(C)C)c3OCc3ccccc3)O2)ccc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C58H60O6/c1-41(2)19-18-20-43(5)30-32-49-48(33-34-52(60-37-44-21-10-6-11-22-44)57(49)62-39-46-25-14-8-15-26-46)54-35-51(59)56-55(64-54)36-53(61-38-45-23-12-7-13-24-45)50(31-29-42(3)4)58(56)63-40-47-27-16-9-17-28-47/h6-17,19,21-30,33-34,36,54H,18,20,31-32,35,37-40H2,1-5H3/b43-30+/t54-/m0/s1
InChIKeyTXYMYKFTJRXPJE-JHZURCSPSA-N
MW853.11 g/mol
LogP14.45
Rot. Bonds20

About (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one

(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one (PubChem CID 25253546) has the molecular formula C58H60O6 and a molecular weight of 853.11 g/mol. Its IUPAC name is (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one
PubChem CID25253546
Molecular FormulaC58H60O6
Molecular Weight853.11 g/mol
Exact Mass852.44
IUPAC Name(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3c(cc(OCc4ccccc4)c(CC=C(C)C)c3OCc3ccccc3)O2)ccc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C58H60O6/c1-41(2)19-18-20-43(5)30-32-49-48(33-34-52(60-37-44-21-10-6-11-22-44)57(49)62-39-46-25-14-8-15-26-46)54-35-51(59)56-55(64-54)36-53(61-38-45-23-12-7-13-24-45)50(31-29-42(3)4)58(56)63-40-47-27-16-9-17-28-47/h6-17,19,21-30,33-34,36,54H,18,20,31-32,35,37-40H2,1-5H3/b43-30+/t54-/m0/s1
InChIKeyTXYMYKFTJRXPJE-JHZURCSPSA-N
XLogP14.45
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.11
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dimethoxyphenyl]-5,7-dimethoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 25253452
(2S)-2-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 91602885
2-[2-(3,7-dimethylocta-2,6-dienyl)-3,4-dimethoxyphenyl]-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 72972601
(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-4-methylphenyl]-5-hydroxy-7-methyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 58114367
2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-3-methylphenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 70801801
(2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 15233693
[4-[(2S)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-2-yl]-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxyphenyl]oxidanium
CID 163982084
(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 165367372
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 54494857
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 73085040
(2S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydrochromen-4-one
CID 46209559
(2S)-6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 163074365

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one (CID 25253546) is (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one is CC(C)=CCC/C(C)=C/Cc1c([C@@H]2CC(=O)c3c(cc(OCc4ccccc4)c(CC=C(C)C)c3OCc3ccccc3)O2)ccc(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one?
The InChIKey is TXYMYKFTJRXPJE-JHZURCSPSA-N. The full InChI is InChI=1S/C58H60O6/c1-41(2)19-18-20-43(5)30-32-49-48(33-34-52(60-37-44-21-10-6-11-22-44)57(49)62-39-46-25-14-8-15-26-46)54-35-51(59)56-55(64-54)36-53(61-38-45-23-12-7-13-24-45)50(31-29-42(3)4)58(56)63-40-47-27-16-9-17-28-47/h6-17,19,21-30,33-34,36,54H,18,20,31-32,35,37-40H2,1-5H3/b43-30+/t54-/m0/s1.
What are the key properties of (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one?
(2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one has a molecular weight of 853.11 g/mol, XLogP of 14.45, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-bis(phenylmethoxy)phenyl]-6-(3-methylbut-2-enyl)-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 25253546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).