acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate

C34H24O9 — CID 169432650

IUPACacetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate
SMILESCC(=O)O.CC(=O)Oc1ccc2c3c(ccc2c1)C1(OC(=O)c2ccccc21)c1ccc2cc(OC(C)=O)ccc2c1O3
InChIInChI=1S/C32H20O7.C2H4O2/c1-17(33)36-21-9-11-23-19(15-21)7-13-27-29(23)38-30-24-12-10-22(37-18(2)34)16-20(24)8-14-28(30)32(27)26-6-4-3-5-25(26)31(35)39-32;1-2(3)4/h3-16H,1-2H3;1H3,(H,3,4)
InChIKeyCVKAPCFYRSMZCU-UHFFFAOYSA-N
MW576.56 g/mol
LogP6.50
Rot. Bonds2

About acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate

acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate (PubChem CID 169432650) has the molecular formula C34H24O9 and a molecular weight of 576.56 g/mol. Its IUPAC name is acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate.

Molecular Properties

Compound Nameacetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate
PubChem CID169432650
Molecular FormulaC34H24O9
Molecular Weight576.56 g/mol
Exact Mass576.14
IUPAC Nameacetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate
SMILESCC(=O)O.CC(=O)Oc1ccc2c3c(ccc2c1)C1(OC(=O)c2ccccc21)c1ccc2cc(OC(C)=O)ccc2c1O3
InChIInChI=1S/C32H20O7.C2H4O2/c1-17(33)36-21-9-11-23-19(15-21)7-13-27-29(23)38-30-24-12-10-22(37-18(2)34)16-20(24)8-14-28(30)32(27)26-6-4-3-5-25(26)31(35)39-32;1-2(3)4/h3-16H,1-2H3;1H3,(H,3,4)
InChIKeyCVKAPCFYRSMZCU-UHFFFAOYSA-N
XLogP6.50
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.56
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate?
The IUPAC name of acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate (CID 169432650) is acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate.
What is the SMILES notation for acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate?
The canonical SMILES for acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate is CC(=O)O.CC(=O)Oc1ccc2c3c(ccc2c1)C1(OC(=O)c2ccccc21)c1ccc2cc(OC(C)=O)ccc2c1O3.
What is the InChIKey of acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate?
The InChIKey is CVKAPCFYRSMZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20O7.C2H4O2/c1-17(33)36-21-9-11-23-19(15-21)7-13-27-29(23)38-30-24-12-10-22(37-18(2)34)16-20(24)8-14-28(30)32(27)26-6-4-3-5-25(26)31(35)39-32;1-2(3)4/h3-16H,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate?
acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate has a molecular weight of 576.56 g/mol, XLogP of 6.50, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(19'-acetyloxy-3-oxospiro[2-benzofuran-1,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene]-7'-yl) acetate is sourced from PubChem (CID 169432650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).