(8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one

C17H16O2S2 — CID 138964650

IUPAC(8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one
SMILESO=c1sc2c(s1)C1c3ccccc3OC3CCC[C@H](C2)[C@@H]31
InChIInChI=1S/C17H16O2S2/c18-17-20-13-8-9-4-3-7-12-14(9)15(16(13)21-17)10-5-1-2-6-11(10)19-12/h1-2,5-6,9,12,14-15H,3-4,7-8H2/t9-,12?,14+,15?/m1/s1
InChIKeyGIENKOHLAVDJFD-UXLHTXSSSA-N
MW316.45 g/mol
LogP4.04
Rot. Bonds

About (8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one

(8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one (PubChem CID 138964650) has the molecular formula C17H16O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is (8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one.

Molecular Properties

Compound Name(8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one
PubChem CID138964650
Molecular FormulaC17H16O2S2
Molecular Weight316.45 g/mol
Exact Mass316.06
IUPAC Name(8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one
SMILESO=c1sc2c(s1)C1c3ccccc3OC3CCC[C@H](C2)[C@@H]31
InChIInChI=1S/C17H16O2S2/c18-17-20-13-8-9-4-3-7-12-14(9)15(16(13)21-17)10-5-1-2-6-11(10)19-12/h1-2,5-6,9,12,14-15H,3-4,7-8H2/t9-,12?,14+,15?/m1/s1
InChIKeyGIENKOHLAVDJFD-UXLHTXSSSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one?
The IUPAC name of (8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one (CID 138964650) is (8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one.
What is the SMILES notation for (8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one?
The canonical SMILES for (8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one is O=c1sc2c(s1)C1c3ccccc3OC3CCC[C@H](C2)[C@@H]31.
What is the InChIKey of (8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one?
The InChIKey is GIENKOHLAVDJFD-UXLHTXSSSA-N. The full InChI is InChI=1S/C17H16O2S2/c18-17-20-13-8-9-4-3-7-12-14(9)15(16(13)21-17)10-5-1-2-6-11(10)19-12/h1-2,5-6,9,12,14-15H,3-4,7-8H2/t9-,12?,14+,15?/m1/s1.
What are the key properties of (8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one?
(8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one has a molecular weight of 316.45 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,20R)-13-oxa-3,5-dithiapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),14,16,18-tetraen-4-one is sourced from PubChem (CID 138964650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).