(1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene

C14H12OS — CID 162419229

IUPAC(1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene
SMILESc1ccc2c(c1)C[C@@H]1Oc3sccc3C[C@H]21
InChIInChI=1S/C14H12OS/c1-2-4-11-9(3-1)8-13-12(11)7-10-5-6-16-14(10)15-13/h1-6,12-13H,7-8H2/t12-,13+/m1/s1
InChIKeyOGYQXKXERXAKLV-OLZOCXBDSA-N
MW228.32 g/mol
LogP3.39
Rot. Bonds

About (1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene

(1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene (PubChem CID 162419229) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is (1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene.

Molecular Properties

Compound Name(1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene
PubChem CID162419229
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name(1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene
SMILESc1ccc2c(c1)C[C@@H]1Oc3sccc3C[C@H]21
InChIInChI=1S/C14H12OS/c1-2-4-11-9(3-1)8-13-12(11)7-10-5-6-16-14(10)15-13/h1-6,12-13H,7-8H2/t12-,13+/m1/s1
InChIKeyOGYQXKXERXAKLV-OLZOCXBDSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene?
The IUPAC name of (1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene (CID 162419229) is (1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene.
What is the SMILES notation for (1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene?
The canonical SMILES for (1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene is c1ccc2c(c1)C[C@@H]1Oc3sccc3C[C@H]21.
What is the InChIKey of (1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene?
The InChIKey is OGYQXKXERXAKLV-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H12OS/c1-2-4-11-9(3-1)8-13-12(11)7-10-5-6-16-14(10)15-13/h1-6,12-13H,7-8H2/t12-,13+/m1/s1.
What are the key properties of (1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene?
(1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene has a molecular weight of 228.32 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-10-oxa-12-thiatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,11(15),13-pentaene is sourced from PubChem (CID 162419229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).