[(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate

C47H42O21 — CID 6710778

IUPAC[(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c(OC(C)=O)c3c(=O)c(OC(C)=O)cc([C@H]4Oc5cc(OC(C)=O)cc(OC(C)=O)c5C[C@H]4OC(C)=O)cc13)C(OC(C)=O)C2
InChIInChI=1S/C47H42O21/c1-19(48)58-29-12-35(60-21(3)50)33-17-40(63-24(6)53)45(67-37(33)14-29)28-10-31-32(16-42(65-26(8)55)47(66-27(9)56)43(31)44(57)39(11-28)62-23(5)52)46-41(64-25(7)54)18-34-36(61-22(4)51)13-30(59-20(2)49)15-38(34)68-46/h10-16,40-41,45-46H,17-18H2,1-9H3/t40-,41?,45-,46-/m1/s1
InChIKeyGDLVLDUGLOXLPW-NBTHXAOBSA-N
MW942.83 g/mol
LogP4.89
Rot. Bonds11

About [(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate

[(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate (PubChem CID 6710778) has the molecular formula C47H42O21 and a molecular weight of 942.83 g/mol. Its IUPAC name is [(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate
PubChem CID6710778
Molecular FormulaC47H42O21
Molecular Weight942.83 g/mol
Exact Mass942.22
IUPAC Name[(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c(OC(C)=O)c3c(=O)c(OC(C)=O)cc([C@H]4Oc5cc(OC(C)=O)cc(OC(C)=O)c5C[C@H]4OC(C)=O)cc13)C(OC(C)=O)C2
InChIInChI=1S/C47H42O21/c1-19(48)58-29-12-35(60-21(3)50)33-17-40(63-24(6)53)45(67-37(33)14-29)28-10-31-32(16-42(65-26(8)55)47(66-27(9)56)43(31)44(57)39(11-28)62-23(5)52)46-41(64-25(7)54)18-34-36(61-22(4)51)13-30(59-20(2)49)15-38(34)68-46/h10-16,40-41,45-46H,17-18H2,1-9H3/t40-,41?,45-,46-/m1/s1
InChIKeyGDLVLDUGLOXLPW-NBTHXAOBSA-N
XLogP4.89
TPSA272.23 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.83
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate?
The IUPAC name of [(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate (CID 6710778) is [(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate.
What is the SMILES notation for [(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate?
The canonical SMILES for [(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate is CC(=O)Oc1cc(OC(C)=O)c2c(c1)O[C@H](c1cc(OC(C)=O)c(OC(C)=O)c3c(=O)c(OC(C)=O)cc([C@H]4Oc5cc(OC(C)=O)cc(OC(C)=O)c5C[C@H]4OC(C)=O)cc13)C(OC(C)=O)C2.
What is the InChIKey of [(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate?
The InChIKey is GDLVLDUGLOXLPW-NBTHXAOBSA-N. The full InChI is InChI=1S/C47H42O21/c1-19(48)58-29-12-35(60-21(3)50)33-17-40(63-24(6)53)45(67-37(33)14-29)28-10-31-32(16-42(65-26(8)55)47(66-27(9)56)43(31)44(57)39(11-28)62-23(5)52)46-41(64-25(7)54)18-34-36(61-22(4)51)13-30(59-20(2)49)15-38(34)68-46/h10-16,40-41,45-46H,17-18H2,1-9H3/t40-,41?,45-,46-/m1/s1.
What are the key properties of [(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate?
[(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate has a molecular weight of 942.83 g/mol, XLogP of 4.89, 11 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5,7-diacetyloxy-2-[3,4,6-triacetyloxy-5-oxo-1-[(2R)-3,5,7-triacetyloxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] acetate is sourced from PubChem (CID 6710778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).