(1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane]

C17H22O3S — CID 10662453

IUPAC(1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane]
SMILESc1ccc(SC[C@]23CCC[C@H](CC4(C2)OCCO4)O3)cc1
InChIInChI=1S/C17H22O3S/c1-2-6-15(7-3-1)21-13-16-8-4-5-14(20-16)11-17(12-16)18-9-10-19-17/h1-3,6-7,14H,4-5,8-13H2/t14-,16+/m1/s1
InChIKeySBTALXJGLZGIFD-ZBFHGGJFSA-N
MW306.43 g/mol
LogP3.62
Rot. Bonds3

About (1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane]

(1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane] (PubChem CID 10662453) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is (1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane].

Molecular Properties

Compound Name(1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane]
PubChem CID10662453
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name(1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane]
SMILESc1ccc(SC[C@]23CCC[C@H](CC4(C2)OCCO4)O3)cc1
InChIInChI=1S/C17H22O3S/c1-2-6-15(7-3-1)21-13-16-8-4-5-14(20-16)11-17(12-16)18-9-10-19-17/h1-3,6-7,14H,4-5,8-13H2/t14-,16+/m1/s1
InChIKeySBTALXJGLZGIFD-ZBFHGGJFSA-N
XLogP3.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane]?
The IUPAC name of (1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane] (CID 10662453) is (1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane].
What is the SMILES notation for (1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane]?
The canonical SMILES for (1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane] is c1ccc(SC[C@]23CCC[C@H](CC4(C2)OCCO4)O3)cc1.
What is the InChIKey of (1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane]?
The InChIKey is SBTALXJGLZGIFD-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H22O3S/c1-2-6-15(7-3-1)21-13-16-8-4-5-14(20-16)11-17(12-16)18-9-10-19-17/h1-3,6-7,14H,4-5,8-13H2/t14-,16+/m1/s1.
What are the key properties of (1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane]?
(1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane] has a molecular weight of 306.43 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R)-1'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-9-oxabicyclo[3.3.1]nonane] is sourced from PubChem (CID 10662453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).