18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol

C23H16O4 — CID 86100469

IUPAC18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol
SMILESOC1c2cc3ccccc3cc2C(O)c2cc3c4c(ccc3cc21)OCO4
InChIInChI=1S/C23H16O4/c24-21-16-7-12-3-1-2-4-13(12)8-17(16)22(25)19-10-15-14(9-18(19)21)5-6-20-23(15)27-11-26-20/h1-10,21-22,24-25H,11H2
InChIKeyVDTOHJJJRNTATP-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.20
Rot. Bonds

About 18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol

18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol (PubChem CID 86100469) has the molecular formula C23H16O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol.

Molecular Properties

Compound Name18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol
PubChem CID86100469
Molecular FormulaC23H16O4
Molecular Weight356.38 g/mol
Exact Mass356.10
IUPAC Name18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol
SMILESOC1c2cc3ccccc3cc2C(O)c2cc3c4c(ccc3cc21)OCO4
InChIInChI=1S/C23H16O4/c24-21-16-7-12-3-1-2-4-13(12)8-17(16)22(25)19-10-15-14(9-18(19)21)5-6-20-23(15)27-11-26-20/h1-10,21-22,24-25H,11H2
InChIKeyVDTOHJJJRNTATP-UHFFFAOYSA-N
XLogP4.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol with MolForge

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Related Compounds

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7,14-dihydrobenzo[a]tetracen-7-ol
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N-(1,3-benzodioxol-4-ylmethyl)naphthalen-2-amine
CID 43680230
6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-6-ol
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18-methoxy-5,7,14-trioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),9,11,15(20),16,18-octaen-21-one
CID 135167625
benzo[g][1,3]benzodioxole-5-carbaldehyde
CID 12524007
[1,3]dioxolo[4,5-h]isoquinolin-8-ium chloride
CID 158173605
3-(7-butylbenzo[g][1,3]benzodioxol-8-yl)prop-2-yn-1-ol
CID 50923469
8-phenyl-[1,3]dioxolo[4,5-f]isochromen-6-one
CID 139694615
3-[7-(ethoxymethyl)benzo[g][1,3]benzodioxol-8-yl]prop-2-yn-1-ol
CID 50923471
carbanide;24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(24),2,4(8),9,11,13,15,17(21),22-nonaene
CID 158534964

Frequently Asked Questions

What is the IUPAC name of 18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol?
The IUPAC name of 18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol (CID 86100469) is 18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol.
What is the SMILES notation for 18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol?
The canonical SMILES for 18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol is OC1c2cc3ccccc3cc2C(O)c2cc3c4c(ccc3cc21)OCO4.
What is the InChIKey of 18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol?
The InChIKey is VDTOHJJJRNTATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O4/c24-21-16-7-12-3-1-2-4-13(12)8-17(16)22(25)19-10-15-14(9-18(19)21)5-6-20-23(15)27-11-26-20/h1-10,21-22,24-25H,11H2.
What are the key properties of 18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol?
18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol has a molecular weight of 356.38 g/mol, XLogP of 4.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18,20-dioxahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),3,5,7,9,11,15,17(21),22,24-decaene-2,13-diol is sourced from PubChem (CID 86100469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).