(3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane

C21H30O6S — CID 134936410

IUPAC(3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane
SMILESCOCO[C@H]1[C@@H]([C@H]2COC3(CCCCC3)O2)OCO[C@H]1CSc1ccccc1
InChIInChI=1S/C21H30O6S/c1-22-14-24-20-18(13-28-16-8-4-2-5-9-16)23-15-25-19(20)17-12-26-21(27-17)10-6-3-7-11-21/h2,4-5,8-9,17-20H,3,6-7,10-15H2,1H3/t17-,18+,19-,20-/m1/s1
InChIKeySXRXMQMTDKEJPQ-IYWMVGAKSA-N
MW410.53 g/mol
LogP3.59
Rot. Bonds7

About (3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane

(3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane (PubChem CID 134936410) has the molecular formula C21H30O6S and a molecular weight of 410.53 g/mol. Its IUPAC name is (3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane
PubChem CID134936410
Molecular FormulaC21H30O6S
Molecular Weight410.53 g/mol
Exact Mass410.18
IUPAC Name(3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane
SMILESCOCO[C@H]1[C@@H]([C@H]2COC3(CCCCC3)O2)OCO[C@H]1CSc1ccccc1
InChIInChI=1S/C21H30O6S/c1-22-14-24-20-18(13-28-16-8-4-2-5-9-16)23-15-25-19(20)17-12-26-21(27-17)10-6-3-7-11-21/h2,4-5,8-9,17-20H,3,6-7,10-15H2,1H3/t17-,18+,19-,20-/m1/s1
InChIKeySXRXMQMTDKEJPQ-IYWMVGAKSA-N
XLogP3.59
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane (CID 134936410) is (3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane is COCO[C@H]1[C@@H]([C@H]2COC3(CCCCC3)O2)OCO[C@H]1CSc1ccccc1.
What is the InChIKey of (3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is SXRXMQMTDKEJPQ-IYWMVGAKSA-N. The full InChI is InChI=1S/C21H30O6S/c1-22-14-24-20-18(13-28-16-8-4-2-5-9-16)23-15-25-19(20)17-12-26-21(27-17)10-6-3-7-11-21/h2,4-5,8-9,17-20H,3,6-7,10-15H2,1H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of (3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane?
(3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 410.53 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4R,5S,6R)-5-(methoxymethoxy)-6-(phenylsulfanylmethyl)-1,3-dioxan-4-yl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 134936410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).