(7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid

C14H16O4S — CID 101199188

IUPAC(7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid
SMILESO=C(O)[C@H]1CC2(C[C@@H]1Sc1ccccc1)OCCO2
InChIInChI=1S/C14H16O4S/c15-13(16)11-8-14(17-6-7-18-14)9-12(11)19-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)/t11-,12-/m0/s1
InChIKeyWDYOSNFQRGQXIW-RYUDHWBXSA-N
MW280.34 g/mol
LogP2.38
Rot. Bonds3

About (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid

(7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid (PubChem CID 101199188) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid.

Molecular Properties

Compound Name(7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid
PubChem CID101199188
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Name(7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid
SMILESO=C(O)[C@H]1CC2(C[C@@H]1Sc1ccccc1)OCCO2
InChIInChI=1S/C14H16O4S/c15-13(16)11-8-14(17-6-7-18-14)9-12(11)19-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)/t11-,12-/m0/s1
InChIKeyWDYOSNFQRGQXIW-RYUDHWBXSA-N
XLogP2.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl 9-(phenylsulfanylmethyl)-1,4-dioxaspiro[4.4]nonane-7,7-dicarboxylate
CID 102072633
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 18716225
5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70800592
(4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 70802945
(3R,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-one
CID 141977519
methyl (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylate
CID 101199192

Frequently Asked Questions

What is the IUPAC name of (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid?
The IUPAC name of (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid (CID 101199188) is (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid.
What is the SMILES notation for (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid?
The canonical SMILES for (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid is O=C(O)[C@H]1CC2(C[C@@H]1Sc1ccccc1)OCCO2.
What is the InChIKey of (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid?
The InChIKey is WDYOSNFQRGQXIW-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H16O4S/c15-13(16)11-8-14(17-6-7-18-14)9-12(11)19-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,16)/t11-,12-/m0/s1.
What are the key properties of (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid?
(7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid has a molecular weight of 280.34 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8S)-8-phenylsulfanyl-1,4-dioxaspiro[4.4]nonane-7-carboxylic acid is sourced from PubChem (CID 101199188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).