2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione

C34H28O8 — CID 123881896

IUPAC2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione
SMILESCC(=O)C1=C(OCc2ccccc2)CC2CC3Cc4c(-c5ccc6c(c5)OCO6)ccc(O)c4C(=O)C3C(=O)C2C1=O
InChIInChI=1S/C34H28O8/c1-17(35)28-27(40-15-18-5-3-2-4-6-18)14-21-11-20-12-23-22(19-7-10-25-26(13-19)42-16-41-25)8-9-24(36)31(23)34(39)29(20)33(38)30(21)32(28)37/h2-10,13,20-21,29-30,36H,11-12,14-16H2,1H3
InChIKeyFXSQZHZMEOEXRY-UHFFFAOYSA-N
MW564.59 g/mol
LogP5.00
Rot. Bonds5

About 2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione

2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione (PubChem CID 123881896) has the molecular formula C34H28O8 and a molecular weight of 564.59 g/mol. Its IUPAC name is 2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione.

Molecular Properties

Compound Name2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione
PubChem CID123881896
Molecular FormulaC34H28O8
Molecular Weight564.59 g/mol
Exact Mass564.18
IUPAC Name2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione
SMILESCC(=O)C1=C(OCc2ccccc2)CC2CC3Cc4c(-c5ccc6c(c5)OCO6)ccc(O)c4C(=O)C3C(=O)C2C1=O
InChIInChI=1S/C34H28O8/c1-17(35)28-27(40-15-18-5-3-2-4-6-18)14-21-11-20-12-23-22(19-7-10-25-26(13-19)42-16-41-25)8-9-24(36)31(23)34(39)29(20)33(38)30(21)32(28)37/h2-10,13,20-21,29-30,36H,11-12,14-16H2,1H3
InChIKeyFXSQZHZMEOEXRY-UHFFFAOYSA-N
XLogP5.00
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione?
The IUPAC name of 2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione (CID 123881896) is 2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione.
What is the SMILES notation for 2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione?
The canonical SMILES for 2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione is CC(=O)C1=C(OCc2ccccc2)CC2CC3Cc4c(-c5ccc6c(c5)OCO6)ccc(O)c4C(=O)C3C(=O)C2C1=O.
What is the InChIKey of 2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione?
The InChIKey is FXSQZHZMEOEXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O8/c1-17(35)28-27(40-15-18-5-3-2-4-6-18)14-21-11-20-12-23-22(19-7-10-25-26(13-19)42-16-41-25)8-9-24(36)31(23)34(39)29(20)33(38)30(21)32(28)37/h2-10,13,20-21,29-30,36H,11-12,14-16H2,1H3.
What are the key properties of 2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione?
2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione has a molecular weight of 564.59 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-(1,3-benzodioxol-5-yl)-10-hydroxy-3-phenylmethoxy-4a,5,5a,6,11a,12a-hexahydro-4H-tetracene-1,11,12-trione is sourced from PubChem (CID 123881896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).