N-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide

C22H27NO6 — CID 91432451

IUPACN-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCC(=O)NC1CCc2cc(CO)c(CO)c(CO)c2C2=C1CC(=O)C(CO)C=C2
InChIInChI=1S/C22H27NO6/c1-12(28)23-20-5-3-13-6-15(9-25)18(10-26)19(11-27)22(13)16-4-2-14(8-24)21(29)7-17(16)20/h2,4,6,14,20,24-27H,3,5,7-11H2,1H3,(H,23,28)
InChIKeyVWJVPRMOTIHHKK-UHFFFAOYSA-N
MW401.46 g/mol
LogP0.51
Rot. Bonds5

About N-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 91432451) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

Compound NameN-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide
PubChem CID91432451
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC NameN-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide
SMILESCC(=O)NC1CCc2cc(CO)c(CO)c(CO)c2C2=C1CC(=O)C(CO)C=C2
InChIInChI=1S/C22H27NO6/c1-12(28)23-20-5-3-13-6-15(9-25)18(10-26)19(11-27)22(13)16-4-2-14(8-24)21(29)7-17(16)20/h2,4,6,14,20,24-27H,3,5,7-11H2,1H3,(H,23,28)
InChIKeyVWJVPRMOTIHHKK-UHFFFAOYSA-N
XLogP0.51
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide?
The IUPAC name of N-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 91432451) is N-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide.
What is the SMILES notation for N-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide?
The canonical SMILES for N-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide is CC(=O)NC1CCc2cc(CO)c(CO)c(CO)c2C2=C1CC(=O)C(CO)C=C2.
What is the InChIKey of N-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide?
The InChIKey is VWJVPRMOTIHHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-12(28)23-20-5-3-13-6-15(9-25)18(10-26)19(11-27)22(13)16-4-2-14(8-24)21(29)7-17(16)20/h2,4,6,14,20,24-27H,3,5,7-11H2,1H3,(H,23,28).
What are the key properties of N-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide?
N-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 401.46 g/mol, XLogP of 0.51, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2,3,10-tetrakis(hydroxymethyl)-9-oxo-6,7,8,10-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 91432451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).