acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one

C42H48O10 — CID 157356990

IUPACacetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one
SMILESCC=O.CC=O.COc1ccc2c(c1OC)-c1c(ccc(CO)c1OC)C2=O.Cc1cc2c(cc1C)-c1cc(OC(C)C)c(OC(C)C)cc1C2=O
InChIInChI=1S/C21H24O3.C17H16O5.2C2H4O/c1-11(2)23-19-9-16-15-7-13(5)14(6)8-17(15)21(22)18(16)10-20(19)24-12(3)4;1-20-12-7-6-11-14(17(12)22-3)13-10(15(11)19)5-4-9(8-18)16(13)21-2;2*1-2-3/h7-12H,1-6H3;4-7,18H,8H2,1-3H3;2*2H,1H3
InChIKeyBIEXRWTZOPJDJW-UHFFFAOYSA-N
MW712.84 g/mol
LogP7.92
Rot. Bonds8

About acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one

acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one (PubChem CID 157356990) has the molecular formula C42H48O10 and a molecular weight of 712.84 g/mol. Its IUPAC name is acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one.

Molecular Properties

Compound Nameacetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one
PubChem CID157356990
Molecular FormulaC42H48O10
Molecular Weight712.84 g/mol
Exact Mass712.32
IUPAC Nameacetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one
SMILESCC=O.CC=O.COc1ccc2c(c1OC)-c1c(ccc(CO)c1OC)C2=O.Cc1cc2c(cc1C)-c1cc(OC(C)C)c(OC(C)C)cc1C2=O
InChIInChI=1S/C21H24O3.C17H16O5.2C2H4O/c1-11(2)23-19-9-16-15-7-13(5)14(6)8-17(15)21(22)18(16)10-20(19)24-12(3)4;1-20-12-7-6-11-14(17(12)22-3)13-10(15(11)19)5-4-9(8-18)16(13)21-2;2*1-2-3/h7-12H,1-6H3;4-7,18H,8H2,1-3H3;2*2H,1H3
InChIKeyBIEXRWTZOPJDJW-UHFFFAOYSA-N
XLogP7.92
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.84
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one?
The IUPAC name of acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one (CID 157356990) is acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one.
What is the SMILES notation for acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one?
The canonical SMILES for acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one is CC=O.CC=O.COc1ccc2c(c1OC)-c1c(ccc(CO)c1OC)C2=O.Cc1cc2c(cc1C)-c1cc(OC(C)C)c(OC(C)C)cc1C2=O.
What is the InChIKey of acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one?
The InChIKey is BIEXRWTZOPJDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3.C17H16O5.2C2H4O/c1-11(2)23-19-9-16-15-7-13(5)14(6)8-17(15)21(22)18(16)10-20(19)24-12(3)4;1-20-12-7-6-11-14(17(12)22-3)13-10(15(11)19)5-4-9(8-18)16(13)21-2;2*1-2-3/h7-12H,1-6H3;4-7,18H,8H2,1-3H3;2*2H,1H3.
What are the key properties of acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one?
acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one has a molecular weight of 712.84 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2,3-dimethyl-6,7-di(propan-2-yloxy)fluoren-9-one;3-(hydroxymethyl)-4,5,6-trimethoxyfluoren-9-one is sourced from PubChem (CID 157356990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).