2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide

C19H21NO7 — CID 162897373

IUPAC2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide
SMILESCCCC1OC(CC(N)=O)CC23OC12C(=O)c1c(O)cc(OC)cc1C3=O
InChIInChI=1S/C19H21NO7/c1-3-4-13-19-17(24)15-11(5-9(25-2)6-12(15)21)16(23)18(19,27-19)8-10(26-13)7-14(20)22/h5-6,10,13,21H,3-4,7-8H2,1-2H3,(H2,20,22)
InChIKeyBVHMHHVRJIFURL-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.12
Rot. Bonds5

About 2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide

2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide (PubChem CID 162897373) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide.

Molecular Properties

Compound Name2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide
PubChem CID162897373
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide
SMILESCCCC1OC(CC(N)=O)CC23OC12C(=O)c1c(O)cc(OC)cc1C3=O
InChIInChI=1S/C19H21NO7/c1-3-4-13-19-17(24)15-11(5-9(25-2)6-12(15)21)16(23)18(19,27-19)8-10(26-13)7-14(20)22/h5-6,10,13,21H,3-4,7-8H2,1-2H3,(H2,20,22)
InChIKeyBVHMHHVRJIFURL-UHFFFAOYSA-N
XLogP1.12
TPSA128.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(10R,11R,13S)-7-hydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 162864519
(1R,10R,13R)-4,13-dihydroxy-6-methoxy-12,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradeca-3(8),4,6-triene-2,9-dione
CID 177453686
(1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 101342817
(10S,11S,12R,13R,14R)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 162932372
(11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 139585152
2-[(1S,10S,11S,13S)-7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 124853646
2-[(1S,10R,11R,13R,14R)-7,14-dihydroxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl]acetic acid
CID 102220230
(1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 101342818
4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.01,10.03,8.011,15]octadeca-3(8),4,6-triene-2,9,13-trione
CID 85057577
4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 15559229
2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)acetamide
CID 121345070
3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
CID 137321737

Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide?
The IUPAC name of 2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide (CID 162897373) is 2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide.
What is the SMILES notation for 2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide?
The canonical SMILES for 2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide is CCCC1OC(CC(N)=O)CC23OC12C(=O)c1c(O)cc(OC)cc1C3=O.
What is the InChIKey of 2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide?
The InChIKey is BVHMHHVRJIFURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-3-4-13-19-17(24)15-11(5-9(25-2)6-12(15)21)16(23)18(19,27-19)8-10(26-13)7-14(20)22/h5-6,10,13,21H,3-4,7-8H2,1-2H3,(H2,20,22).
What are the key properties of 2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide?
2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide has a molecular weight of 375.38 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide is sourced from PubChem (CID 162897373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).