(1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate

C26H28N2O10 — CID 163146072

IUPAC(1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate
SMILESCC(=O)OC1C2=C(c3c(c(O)c4c(O)cccc4c3O)C2=NN)C(O)C(OC(C)=O)C1(C)OC(=O)C(C)C
InChIInChI=1S/C26H28N2O10/c1-9(2)25(35)38-26(5)23(36-10(3)29)18-16(22(34)24(26)37-11(4)30)15-17(19(18)28-27)21(33)14-12(20(15)32)7-6-8-13(14)31/h6-9,22-24,31-34H,27H2,1-5H3
InChIKeyINWXXPYNMWHKQX-UHFFFAOYSA-N
MW528.51 g/mol
LogP1.58
Rot. Bonds4

About (1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate

(1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate (PubChem CID 163146072) has the molecular formula C26H28N2O10 and a molecular weight of 528.51 g/mol. Its IUPAC name is (1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate
PubChem CID163146072
Molecular FormulaC26H28N2O10
Molecular Weight528.51 g/mol
Exact Mass528.17
IUPAC Name(1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate
SMILESCC(=O)OC1C2=C(c3c(c(O)c4c(O)cccc4c3O)C2=NN)C(O)C(OC(C)=O)C1(C)OC(=O)C(C)C
InChIInChI=1S/C26H28N2O10/c1-9(2)25(35)38-26(5)23(36-10(3)29)18-16(22(34)24(26)37-11(4)30)15-17(19(18)28-27)21(33)14-12(20(15)32)7-6-8-13(14)31/h6-9,22-24,31-34H,27H2,1-5H3
InChIKeyINWXXPYNMWHKQX-UHFFFAOYSA-N
XLogP1.58
TPSA198.20 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 51.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate?
The IUPAC name of (1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate (CID 163146072) is (1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate.
What is the SMILES notation for (1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate?
The canonical SMILES for (1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate is CC(=O)OC1C2=C(c3c(c(O)c4c(O)cccc4c3O)C2=NN)C(O)C(OC(C)=O)C1(C)OC(=O)C(C)C.
What is the InChIKey of (1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate?
The InChIKey is INWXXPYNMWHKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O10/c1-9(2)25(35)38-26(5)23(36-10(3)29)18-16(22(34)24(26)37-11(4)30)15-17(19(18)28-27)21(33)14-12(20(15)32)7-6-8-13(14)31/h6-9,22-24,31-34H,27H2,1-5H3.
What are the key properties of (1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate?
(1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate has a molecular weight of 528.51 g/mol, XLogP of 1.58, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate is sourced from PubChem (CID 163146072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).