[(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate

C29H30O10 — CID 10554392

IUPAC[(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate
SMILESCOc1cc(OC(C)=O)c2c(c1)O[C@H]1[C@@H]2c2c(OC)cc(OC)cc2O[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C29H30O10/c1-14(30)37-19-11-17(32-3)13-21-25(19)26-24-18(33-4)10-16(31-2)12-20(24)38-27(29(26)39-21)15-8-22(34-5)28(36-7)23(9-15)35-6/h8-13,26-27,29H,1-7H3/t26-,27-,29+/m1/s1
InChIKeyARAXCEPEXVMWCC-QQJNOOCOSA-N
MW538.55 g/mol
LogP4.69
Rot. Bonds8

About [(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate

[(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate (PubChem CID 10554392) has the molecular formula C29H30O10 and a molecular weight of 538.55 g/mol. Its IUPAC name is [(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate.

Molecular Properties

Compound Name[(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate
PubChem CID10554392
Molecular FormulaC29H30O10
Molecular Weight538.55 g/mol
Exact Mass538.18
IUPAC Name[(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate
SMILESCOc1cc(OC(C)=O)c2c(c1)O[C@H]1[C@@H]2c2c(OC)cc(OC)cc2O[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C29H30O10/c1-14(30)37-19-11-17(32-3)13-21-25(19)26-24-18(33-4)10-16(31-2)12-20(24)38-27(29(26)39-21)15-8-22(34-5)28(36-7)23(9-15)35-6/h8-13,26-27,29H,1-7H3/t26-,27-,29+/m1/s1
InChIKeyARAXCEPEXVMWCC-QQJNOOCOSA-N
XLogP4.69
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate?
The IUPAC name of [(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate (CID 10554392) is [(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate.
What is the SMILES notation for [(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate?
The canonical SMILES for [(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate is COc1cc(OC(C)=O)c2c(c1)O[C@H]1[C@@H]2c2c(OC)cc(OC)cc2O[C@@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate?
The InChIKey is ARAXCEPEXVMWCC-QQJNOOCOSA-N. The full InChI is InChI=1S/C29H30O10/c1-14(30)37-19-11-17(32-3)13-21-25(19)26-24-18(33-4)10-16(31-2)12-20(24)38-27(29(26)39-21)15-8-22(34-5)28(36-7)23(9-15)35-6/h8-13,26-27,29H,1-7H3/t26-,27-,29+/m1/s1.
What are the key properties of [(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate?
[(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate has a molecular weight of 538.55 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,6aS,11bR)-1,3,9-trimethoxy-6-(3,4,5-trimethoxyphenyl)-6a,11b-dihydro-6H-[1]benzofuro[2,3-c]chromen-11-yl] acetate is sourced from PubChem (CID 10554392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).