5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

C17H22O8S — CID 89105780

IUPAC5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OCOCC2CCC(S(=O)(=O)C3CCC4C(=O)OC(=O)C4C3)CC12
InChIInChI=1S/C17H22O8S/c18-15-13-5-10(2-1-9(13)7-23-8-24-15)26(21,22)11-3-4-12-14(6-11)17(20)25-16(12)19/h9-14H,1-8H2
InChIKeyNSVYGLIXQSAENL-UHFFFAOYSA-N
MW386.42 g/mol
LogP0.59
Rot. Bonds2

About 5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (PubChem CID 89105780) has the molecular formula C17H22O8S and a molecular weight of 386.42 g/mol. Its IUPAC name is 5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
PubChem CID89105780
Molecular FormulaC17H22O8S
Molecular Weight386.42 g/mol
Exact Mass386.10
IUPAC Name5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESO=C1OCOCC2CCC(S(=O)(=O)C3CCC4C(=O)OC(=O)C4C3)CC12
InChIInChI=1S/C17H22O8S/c18-15-13-5-10(2-1-9(13)7-23-8-24-15)26(21,22)11-3-4-12-14(6-11)17(20)25-16(12)19/h9-14H,1-8H2
InChIKeyNSVYGLIXQSAENL-UHFFFAOYSA-N
XLogP0.59
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The IUPAC name of 5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (CID 89105780) is 5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is O=C1OCOCC2CCC(S(=O)(=O)C3CCC4C(=O)OC(=O)C4C3)CC12.
What is the InChIKey of 5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The InChIKey is NSVYGLIXQSAENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O8S/c18-15-13-5-10(2-1-9(13)7-23-8-24-15)26(21,22)11-3-4-12-14(6-11)17(20)25-16(12)19/h9-14H,1-8H2.
What are the key properties of 5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione has a molecular weight of 386.42 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-oxo-5a,6,7,8,9,9a-hexahydro-1H-benzo[e][1,3]dioxepin-7-yl)sulfonyl]-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 89105780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).