(9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one

C15H18O3S2 — CID 135060137

IUPAC(9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
SMILESO=C1CC2(C[C@H](COCc3ccccc3)O1)SCCS2
InChIInChI=1S/C15H18O3S2/c16-14-9-15(19-6-7-20-15)8-13(18-14)11-17-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-/m1/s1
InChIKeyPOINZFAVKDGHIQ-CYBMUJFWSA-N
MW310.44 g/mol
LogP3.09
Rot. Bonds4

About (9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one

(9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one (PubChem CID 135060137) has the molecular formula C15H18O3S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
PubChem CID135060137
Molecular FormulaC15H18O3S2
Molecular Weight310.44 g/mol
Exact Mass310.07
IUPAC Name(9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one
SMILESO=C1CC2(C[C@H](COCc3ccccc3)O1)SCCS2
InChIInChI=1S/C15H18O3S2/c16-14-9-15(19-6-7-20-15)8-13(18-14)11-17-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-/m1/s1
InChIKeyPOINZFAVKDGHIQ-CYBMUJFWSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one?
The IUPAC name of (9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one (CID 135060137) is (9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one.
What is the SMILES notation for (9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one?
The canonical SMILES for (9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one is O=C1CC2(C[C@H](COCc3ccccc3)O1)SCCS2.
What is the InChIKey of (9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one?
The InChIKey is POINZFAVKDGHIQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18O3S2/c16-14-9-15(19-6-7-20-15)8-13(18-14)11-17-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-/m1/s1.
What are the key properties of (9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one?
(9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one has a molecular weight of 310.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9-(phenylmethoxymethyl)-8-oxa-1,4-dithiaspiro[4.5]decan-7-one is sourced from PubChem (CID 135060137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).