[(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate

C18H24O7S — CID 134833911

IUPAC[(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate
SMILESCO[C@H]1OC(COCc2ccccc2)[C@H](S)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H24O7S/c1-11(19)23-15-16(24-12(2)20)18(21-3)25-14(17(15)26)10-22-9-13-7-5-4-6-8-13/h4-8,14-18,26H,9-10H2,1-3H3/t14?,15?,16?,17-,18-/m0/s1
InChIKeyRHWPFRYYTHCYPO-PAOLREHBSA-N
MW384.45 g/mol
LogP1.74
Rot. Bonds7

About [(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate

[(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate (PubChem CID 134833911) has the molecular formula C18H24O7S and a molecular weight of 384.45 g/mol. Its IUPAC name is [(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate
PubChem CID134833911
Molecular FormulaC18H24O7S
Molecular Weight384.45 g/mol
Exact Mass384.12
IUPAC Name[(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate
SMILESCO[C@H]1OC(COCc2ccccc2)[C@H](S)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H24O7S/c1-11(19)23-15-16(24-12(2)20)18(21-3)25-14(17(15)26)10-22-9-13-7-5-4-6-8-13/h4-8,14-18,26H,9-10H2,1-3H3/t14?,15?,16?,17-,18-/m0/s1
InChIKeyRHWPFRYYTHCYPO-PAOLREHBSA-N
XLogP1.74
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-Triacetyloxy-6-phenyloxan-2-yl)methyl acetate
CID 3453887
methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside
CID 154573933
Methyl 2,3-di-O-acetyl-4,6-O-benzylidenehexopyranoside
CID 234981
(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione
CID 46933696
(2R,4aR,6S,7S,8R,8aR)-6-allyl-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 15954357
(3R,4R,5R)-3,4-Bis(benzyloxy)-5-((benzyloxy)methyl)tetrahydrofuran-2-yl acetate
CID 562057
[(2R,3R,4S,5R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 156015102
Benzyl 2,3,4,6-Tetra-O-acetyl-beta-D-Glucopyranoside
CID 2728829
1-Propanol,2-[(1-oxopropoxy)methoxy]-3-(phenylmethoxy)-,propanoate
CID 9862041
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 10481313
Man2Ac3Ac4Ac6Ac(a1-3)Man2Ac4Ac6Ac(a1-3)Man2Ac4Ac6Ac(a1-3)Man2Ac4Ac6Ac(a1-2)Man3Ac4Ac6Ac(a)-O-Bn
CID 11693877
(2-Methoxy-6-methyl-5-phenylmethoxy-3-sulfooxyoxan-4-yl) hydrogen sulfate
CID 44291903

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate?
The IUPAC name of [(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate (CID 134833911) is [(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate?
The canonical SMILES for [(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate is CO[C@H]1OC(COCc2ccccc2)[C@H](S)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate?
The InChIKey is RHWPFRYYTHCYPO-PAOLREHBSA-N. The full InChI is InChI=1S/C18H24O7S/c1-11(19)23-15-16(24-12(2)20)18(21-3)25-14(17(15)26)10-22-9-13-7-5-4-6-8-13/h4-8,14-18,26H,9-10H2,1-3H3/t14?,15?,16?,17-,18-/m0/s1.
What are the key properties of [(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate?
[(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate has a molecular weight of 384.45 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-3-acetyloxy-2-methoxy-6-(phenylmethoxymethyl)-5-sulfanyloxan-4-yl] acetate is sourced from PubChem (CID 134833911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).