12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid

C20H12O7S2 — CID 87083833

IUPAC12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid
SMILESO=S(=O)(O)c1c2ccccc2c(S(=O)(=O)O)c2c1oc1cc3ccccc3cc12
InChIInChI=1S/C20H12O7S2/c21-28(22,23)19-13-7-3-4-8-14(13)20(29(24,25)26)18-17(19)15-9-11-5-1-2-6-12(11)10-16(15)27-18/h1-10H,(H,21,22,23)(H,24,25,26)
InChIKeySPYWGWJHDCLFKF-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.39
Rot. Bonds2

About 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid

12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid (PubChem CID 87083833) has the molecular formula C20H12O7S2 and a molecular weight of 428.44 g/mol. Its IUPAC name is 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid.

Molecular Properties

Compound Name12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid
PubChem CID87083833
Molecular FormulaC20H12O7S2
Molecular Weight428.44 g/mol
Exact Mass428.00
IUPAC Name12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid
SMILESO=S(=O)(O)c1c2ccccc2c(S(=O)(=O)O)c2c1oc1cc3ccccc3cc12
InChIInChI=1S/C20H12O7S2/c21-28(22,23)19-13-7-3-4-8-14(13)20(29(24,25)26)18-17(19)15-9-11-5-1-2-6-12(11)10-16(15)27-18/h1-10H,(H,21,22,23)(H,24,25,26)
InChIKeySPYWGWJHDCLFKF-UHFFFAOYSA-N
XLogP4.39
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid with MolForge

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Related Compounds

12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-ylboronic acid
CID 153454258
2,16-dimethyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 126657797
naphtho[2,3-c]isochromen-5-one
CID 11379597
10-[3,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 121325371
10-[10-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 121325314
CID 173016081
CID 173016081
12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-10-amine
CID 147231858
12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 118151066
2-fluoroanthracene-1-sulfonic acid
CID 23054293
1,3-dihydroxyanthracene-2-sulfonic acid
CID 91522972
2,5-bis(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)pyridine
CID 121325363
1-iodonaphtho[2,3-b][1]benzofuran-2-ol
CID 147872785

Frequently Asked Questions

What is the IUPAC name of 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid?
The IUPAC name of 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid (CID 87083833) is 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid.
What is the SMILES notation for 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid?
The canonical SMILES for 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid is O=S(=O)(O)c1c2ccccc2c(S(=O)(=O)O)c2c1oc1cc3ccccc3cc12.
What is the InChIKey of 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid?
The InChIKey is SPYWGWJHDCLFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O7S2/c21-28(22,23)19-13-7-3-4-8-14(13)20(29(24,25)26)18-17(19)15-9-11-5-1-2-6-12(11)10-16(15)27-18/h1-10H,(H,21,22,23)(H,24,25,26).
What are the key properties of 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid?
12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid has a molecular weight of 428.44 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,10-disulfonic acid is sourced from PubChem (CID 87083833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).