(7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one

C7H8O3S — CID 167137003

IUPAC(7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one
SMILESO=C1OC2C3CC[C@@H](S3)C2O1
InChIInChI=1S/C7H8O3S/c8-7-9-5-3-1-2-4(11-3)6(5)10-7/h3-6H,1-2H2/t3-,4?,5?,6?/m1/s1
InChIKeyYSWCVIGYPXAIJE-OMEINRLFSA-N
MW172.20 g/mol
LogP1.17
Rot. Bonds

About (7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one

(7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 167137003) has the molecular formula C7H8O3S and a molecular weight of 172.20 g/mol. Its IUPAC name is (7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one.

Molecular Properties

Compound Name(7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one
PubChem CID167137003
Molecular FormulaC7H8O3S
Molecular Weight172.20 g/mol
Exact Mass172.02
IUPAC Name(7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one
SMILESO=C1OC2C3CC[C@@H](S3)C2O1
InChIInChI=1S/C7H8O3S/c8-7-9-5-3-1-2-4(11-3)6(5)10-7/h3-6H,1-2H2/t3-,4?,5?,6?/m1/s1
InChIKeyYSWCVIGYPXAIJE-OMEINRLFSA-N
XLogP1.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one?
The IUPAC name of (7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one (CID 167137003) is (7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one.
What is the SMILES notation for (7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one?
The canonical SMILES for (7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one is O=C1OC2C3CC[C@@H](S3)C2O1.
What is the InChIKey of (7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is YSWCVIGYPXAIJE-OMEINRLFSA-N. The full InChI is InChI=1S/C7H8O3S/c8-7-9-5-3-1-2-4(11-3)6(5)10-7/h3-6H,1-2H2/t3-,4?,5?,6?/m1/s1.
What are the key properties of (7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one?
(7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 172.20 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-3,5-dioxa-10-thiatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 167137003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).