1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone

C25H18O4 — CID 156516594

IUPAC1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone
SMILESCC(=O)c1ccc2c3c(ccc2c1)OCOc1ccc2cc(C(C)=O)ccc2c1-3
InChIInChI=1S/C25H18O4/c1-14(26)16-3-7-20-18(11-16)5-9-22-24(20)25-21-8-4-17(15(2)27)12-19(21)6-10-23(25)29-13-28-22/h3-12H,13H2,1-2H3
InChIKeyHQRFBRFZBJJKAC-UHFFFAOYSA-N
MW382.42 g/mol
LogP5.79
Rot. Bonds2

About 1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone

1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone (PubChem CID 156516594) has the molecular formula C25H18O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone.

Molecular Properties

Compound Name1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone
PubChem CID156516594
Molecular FormulaC25H18O4
Molecular Weight382.42 g/mol
Exact Mass382.12
IUPAC Name1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone
SMILESCC(=O)c1ccc2c3c(ccc2c1)OCOc1ccc2cc(C(C)=O)ccc2c1-3
InChIInChI=1S/C25H18O4/c1-14(26)16-3-7-20-18(11-16)5-9-22-24(20)25-21-8-4-17(15(2)27)12-19(21)6-10-23(25)29-13-28-22/h3-12H,13H2,1-2H3
InChIKeyHQRFBRFZBJJKAC-UHFFFAOYSA-N
XLogP5.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
6,20-dimethoxy-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 162453579
1-[5-[6-acetyl-2-(3-hydroxypropyl)naphthalen-1-yl]-6-(3-hydroxypropyl)naphthalen-2-yl]ethanone
CID 175243896
1-(7-acetylanthracen-2-yl)ethanone
CID 139364083
1-(6-hydroxy-5-methylnaphthalen-2-yl)ethanone
CID 130032637
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
(6-acetyl-2-sulfanylnaphthalen-1-yl) acetate
CID 54237653
6,20-bis[(E)-2-bromo-2-(4-phenylphenyl)ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaene
CID 159867883
1-[5-(sulfanylmethyl)naphthalen-2-yl]ethanone
CID 58488627
1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)ethanone
CID 3911959
1-(6-methoxy-5-methylnaphthalen-2-yl)ethanone
CID 20641233
1-(5-aminonaphthalen-2-yl)ethanone
CID 115016880

Frequently Asked Questions

What is the IUPAC name of 1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone?
The IUPAC name of 1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone (CID 156516594) is 1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone.
What is the SMILES notation for 1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone?
The canonical SMILES for 1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone is CC(=O)c1ccc2c3c(ccc2c1)OCOc1ccc2cc(C(C)=O)ccc2c1-3.
What is the InChIKey of 1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone?
The InChIKey is HQRFBRFZBJJKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O4/c1-14(26)16-3-7-20-18(11-16)5-9-22-24(20)25-21-8-4-17(15(2)27)12-19(21)6-10-23(25)29-13-28-22/h3-12H,13H2,1-2H3.
What are the key properties of 1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone?
1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone has a molecular weight of 382.42 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone is sourced from PubChem (CID 156516594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).