(2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane

C20H28O3S — CID 155130373

IUPAC(2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane
SMILESC=C1[C@H](C)CCO[C@@H]1C[C@@H]1OC[C@H](OC)[C@H]1CSc1ccccc1
InChIInChI=1S/C20H28O3S/c1-14-9-10-22-18(15(14)2)11-19-17(20(21-3)12-23-19)13-24-16-7-5-4-6-8-16/h4-8,14,17-20H,2,9-13H2,1,3H3/t14-,17+,18-,19+,20+/m1/s1
InChIKeyYZVIAZSAJNGORU-CKMGUBGDSA-N
MW348.51 g/mol
LogP4.18
Rot. Bonds6

About (2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane

(2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane (PubChem CID 155130373) has the molecular formula C20H28O3S and a molecular weight of 348.51 g/mol. Its IUPAC name is (2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane.

Molecular Properties

Compound Name(2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane
PubChem CID155130373
Molecular FormulaC20H28O3S
Molecular Weight348.51 g/mol
Exact Mass348.18
IUPAC Name(2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane
SMILESC=C1[C@H](C)CCO[C@@H]1C[C@@H]1OC[C@H](OC)[C@H]1CSc1ccccc1
InChIInChI=1S/C20H28O3S/c1-14-9-10-22-18(15(14)2)11-19-17(20(21-3)12-23-19)13-24-16-7-5-4-6-8-16/h4-8,14,17-20H,2,9-13H2,1,3H3/t14-,17+,18-,19+,20+/m1/s1
InChIKeyYZVIAZSAJNGORU-CKMGUBGDSA-N
XLogP4.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane?
The IUPAC name of (2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane (CID 155130373) is (2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane.
What is the SMILES notation for (2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane?
The canonical SMILES for (2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane is C=C1[C@H](C)CCO[C@@H]1C[C@@H]1OC[C@H](OC)[C@H]1CSc1ccccc1.
What is the InChIKey of (2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane?
The InChIKey is YZVIAZSAJNGORU-CKMGUBGDSA-N. The full InChI is InChI=1S/C20H28O3S/c1-14-9-10-22-18(15(14)2)11-19-17(20(21-3)12-23-19)13-24-16-7-5-4-6-8-16/h4-8,14,17-20H,2,9-13H2,1,3H3/t14-,17+,18-,19+,20+/m1/s1.
What are the key properties of (2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane?
(2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane has a molecular weight of 348.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[[(2S,3S,4R)-4-methoxy-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]-4-methyl-3-methylideneoxane is sourced from PubChem (CID 155130373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).