(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane

C30H34O4S — CID 11511510

IUPAC(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane
SMILESC=CCSC1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C30H34O4S/c1-2-18-35-29-19-27(32-21-25-14-8-4-9-15-25)30(33-22-26-16-10-5-11-17-26)28(34-29)23-31-20-24-12-6-3-7-13-24/h2-17,27-30H,1,18-23H2/t27-,28-,29?,30+/m1/s1
InChIKeyDGSSWNSIJHJTKM-XUCOSLSWSA-N
MW490.67 g/mol
LogP6.41
Rot. Bonds13

About (2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane

(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane (PubChem CID 11511510) has the molecular formula C30H34O4S and a molecular weight of 490.67 g/mol. Its IUPAC name is (2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane.

Molecular Properties

Compound Name(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane
PubChem CID11511510
Molecular FormulaC30H34O4S
Molecular Weight490.67 g/mol
Exact Mass490.22
IUPAC Name(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane
SMILESC=CCSC1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1
InChIInChI=1S/C30H34O4S/c1-2-18-35-29-19-27(32-21-25-14-8-4-9-15-25)30(33-22-26-16-10-5-11-17-26)28(34-29)23-31-20-24-12-6-3-7-13-24/h2-17,27-30H,1,18-23H2/t27-,28-,29?,30+/m1/s1
InChIKeyDGSSWNSIJHJTKM-XUCOSLSWSA-N
XLogP6.41
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,6R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 132544102
(4R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 126612117
(2R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 53483097
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2R,3S,5R)-5-ethenyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 11771686
(2R,3S)-5-benzylsulfanyl-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane
CID 15059956
(2R,4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 134841401
(2S,3S,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 14039722
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde
CID 11743535
(1S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptane
CID 15318553
(4R,6S)-6-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
CID 126612116

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane?
The IUPAC name of (2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane (CID 11511510) is (2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane.
What is the SMILES notation for (2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane?
The canonical SMILES for (2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane is C=CCSC1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1.
What is the InChIKey of (2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane?
The InChIKey is DGSSWNSIJHJTKM-XUCOSLSWSA-N. The full InChI is InChI=1S/C30H34O4S/c1-2-18-35-29-19-27(32-21-25-14-8-4-9-15-25)30(33-22-26-16-10-5-11-17-26)28(34-29)23-31-20-24-12-6-3-7-13-24/h2-17,27-30H,1,18-23H2/t27-,28-,29?,30+/m1/s1.
What are the key properties of (2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane?
(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane has a molecular weight of 490.67 g/mol, XLogP of 6.41, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylsulfanyloxane is sourced from PubChem (CID 11511510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).