(3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane

C16H23NO4S — CID 97419442

IUPAC(3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane
SMILESCCO[C@H]1CO[C@@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1
InChIInChI=1S/C16H23NO4S/c1-2-20-14-11-16(21-12-14)9-6-10-17(13-16)22(18,19)15-7-4-3-5-8-15/h3-5,7-8,14H,2,6,9-13H2,1H3/t14-,16+/m1/s1
InChIKeySKYTZWUCUMBFBY-ZBFHGGJFSA-N
MW325.43 g/mol
LogP2.04
Rot. Bonds4

About (3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane

(3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane (PubChem CID 97419442) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is (3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane
PubChem CID97419442
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name(3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane
SMILESCCO[C@H]1CO[C@@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1
InChIInChI=1S/C16H23NO4S/c1-2-20-14-11-16(21-12-14)9-6-10-17(13-16)22(18,19)15-7-4-3-5-8-15/h3-5,7-8,14H,2,6,9-13H2,1H3/t14-,16+/m1/s1
InChIKeySKYTZWUCUMBFBY-ZBFHGGJFSA-N
XLogP2.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane?
The IUPAC name of (3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane (CID 97419442) is (3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane.
What is the SMILES notation for (3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane?
The canonical SMILES for (3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane is CCO[C@H]1CO[C@@]2(CCCN(S(=O)(=O)c3ccccc3)C2)C1.
What is the InChIKey of (3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane?
The InChIKey is SKYTZWUCUMBFBY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-2-20-14-11-16(21-12-14)9-6-10-17(13-16)22(18,19)15-7-4-3-5-8-15/h3-5,7-8,14H,2,6,9-13H2,1H3/t14-,16+/m1/s1.
What are the key properties of (3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane?
(3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane has a molecular weight of 325.43 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-9-(benzenesulfonyl)-3-ethoxy-1-oxa-9-azaspiro[4.5]decane is sourced from PubChem (CID 97419442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).