[2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate

C38H34O10 — CID 636588

IUPAC[2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate
SMILESCOc1ccc([C@H]2COc3cc(OC(C)=O)c(Cc4oc5cc(OC)c(OC(C)=O)cc5c4-c4ccccc4)cc3C2)c(OC(C)=O)c1
InChIInChI=1S/C38H34O10/c1-21(39)45-32-18-31-25(14-27(20-44-31)29-12-11-28(42-4)16-33(29)46-22(2)40)13-26(32)15-37-38(24-9-7-6-8-10-24)30-17-36(47-23(3)41)35(43-5)19-34(30)48-37/h6-13,16-19,27H,14-15,20H2,1-5H3/t27-/m1/s1
InChIKeyKEGSFLLLCSVPJK-HHHXNRCGSA-N
MW650.68 g/mol
LogP7.20
Rot. Bonds9

About [2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate

[2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate (PubChem CID 636588) has the molecular formula C38H34O10 and a molecular weight of 650.68 g/mol. Its IUPAC name is [2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate
PubChem CID636588
Molecular FormulaC38H34O10
Molecular Weight650.68 g/mol
Exact Mass650.22
IUPAC Name[2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate
SMILESCOc1ccc([C@H]2COc3cc(OC(C)=O)c(Cc4oc5cc(OC)c(OC(C)=O)cc5c4-c4ccccc4)cc3C2)c(OC(C)=O)c1
InChIInChI=1S/C38H34O10/c1-21(39)45-32-18-31-25(14-27(20-44-31)29-12-11-28(42-4)16-33(29)46-22(2)40)13-26(32)15-37-38(24-9-7-6-8-10-24)30-17-36(47-23(3)41)35(43-5)19-34(30)48-37/h6-13,16-19,27H,14-15,20H2,1-5H3/t27-/m1/s1
InChIKeyKEGSFLLLCSVPJK-HHHXNRCGSA-N
XLogP7.20
TPSA119.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate?
The IUPAC name of [2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate (CID 636588) is [2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate.
What is the SMILES notation for [2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate?
The canonical SMILES for [2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate is COc1ccc([C@H]2COc3cc(OC(C)=O)c(Cc4oc5cc(OC)c(OC(C)=O)cc5c4-c4ccccc4)cc3C2)c(OC(C)=O)c1.
What is the InChIKey of [2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate?
The InChIKey is KEGSFLLLCSVPJK-HHHXNRCGSA-N. The full InChI is InChI=1S/C38H34O10/c1-21(39)45-32-18-31-25(14-27(20-44-31)29-12-11-28(42-4)16-33(29)46-22(2)40)13-26(32)15-37-38(24-9-7-6-8-10-24)30-17-36(47-23(3)41)35(43-5)19-34(30)48-37/h6-13,16-19,27H,14-15,20H2,1-5H3/t27-/m1/s1.
What are the key properties of [2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate?
[2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate has a molecular weight of 650.68 g/mol, XLogP of 7.20, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-7-acetyloxy-6-[(5-acetyloxy-6-methoxy-3-phenyl-1-benzofuran-2-yl)methyl]-3,4-dihydro-2H-chromen-3-yl]-5-methoxyphenyl] acetate is sourced from PubChem (CID 636588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).