7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone

C17H4O7S — CID 59814102

IUPAC7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone
SMILESO=c1c2cc3c(=O)oc(=O)c3cc2sc2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C17H4O7S/c18-13-9-1-5-7(16(21)23-14(5)19)3-11(9)25-12-4-8-6(2-10(12)13)15(20)24-17(8)22/h1-4H
InChIKeyHGUPHTYQJALKCJ-UHFFFAOYSA-N
MW352.28 g/mol
LogP1.22
Rot. Bonds

About 7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone

7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone (PubChem CID 59814102) has the molecular formula C17H4O7S and a molecular weight of 352.28 g/mol. Its IUPAC name is 7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone.

Molecular Properties

Compound Name7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone
PubChem CID59814102
Molecular FormulaC17H4O7S
Molecular Weight352.28 g/mol
Exact Mass351.97
IUPAC Name7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone
SMILESO=c1c2cc3c(=O)oc(=O)c3cc2sc2cc3c(=O)oc(=O)c3cc12
InChIInChI=1S/C17H4O7S/c18-13-9-1-5-7(16(21)23-14(5)19)3-11(9)25-12-4-8-6(2-10(12)13)15(20)24-17(8)22/h1-4H
InChIKeyHGUPHTYQJALKCJ-UHFFFAOYSA-N
XLogP1.22
TPSA111.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone?
The IUPAC name of 7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone (CID 59814102) is 7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone.
What is the SMILES notation for 7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone?
The canonical SMILES for 7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone is O=c1c2cc3c(=O)oc(=O)c3cc2sc2cc3c(=O)oc(=O)c3cc12.
What is the InChIKey of 7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone?
The InChIKey is HGUPHTYQJALKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H4O7S/c18-13-9-1-5-7(16(21)23-14(5)19)3-11(9)25-12-4-8-6(2-10(12)13)15(20)24-17(8)22/h1-4H.
What are the key properties of 7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone?
7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone has a molecular weight of 352.28 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dioxa-2-thiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,12,16,18-pentone is sourced from PubChem (CID 59814102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).