(3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol

C20H24O6S — CID 10500723

IUPAC(3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol
SMILESO=S1(=O)C[C@@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)C1
InChIInChI=1S/C20H24O6S/c21-17-13-27(23,24)14-18(22)20(26-12-16-9-5-2-6-10-16)19(17)25-11-15-7-3-1-4-8-15/h1-10,17-22H,11-14H2/t17-,18-,19-,20-/m1/s1
InChIKeyHMVUCYRTWLDVBS-UAFMIMERSA-N
MW392.47 g/mol
LogP1.31
Rot. Bonds6

About (3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol

(3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol (PubChem CID 10500723) has the molecular formula C20H24O6S and a molecular weight of 392.47 g/mol. Its IUPAC name is (3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol.

Molecular Properties

Compound Name(3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol
PubChem CID10500723
Molecular FormulaC20H24O6S
Molecular Weight392.47 g/mol
Exact Mass392.13
IUPAC Name(3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol
SMILESO=S1(=O)C[C@@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)C1
InChIInChI=1S/C20H24O6S/c21-17-13-27(23,24)14-18(22)20(26-12-16-9-5-2-6-10-16)19(17)25-11-15-7-3-1-4-8-15/h1-10,17-22H,11-14H2/t17-,18-,19-,20-/m1/s1
InChIKeyHMVUCYRTWLDVBS-UAFMIMERSA-N
XLogP1.31
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol with MolForge

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Related Compounds

(3R,4R,5R,6R)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol
CID 10524560
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(1S,3R,4S)-5-methyl-2,3,4-tris(phenylmethoxy)cyclohexan-1-ol
CID 70901451
(1R,2S,3S,4R,6R)-2,3,4,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11756568
(1S,2R,3R,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)cyclohexan-1-ol
CID 10025814
(1S,2S,3S,4R,5R)-5-amino-2,3,4-tris(phenylmethoxy)cyclohexan-1-ol
CID 15460032
(2S,3S,4S)-4-hydroxy-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 71294721

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol?
The IUPAC name of (3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol (CID 10500723) is (3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol.
What is the SMILES notation for (3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol?
The canonical SMILES for (3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol is O=S1(=O)C[C@@H](O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)C1.
What is the InChIKey of (3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol?
The InChIKey is HMVUCYRTWLDVBS-UAFMIMERSA-N. The full InChI is InChI=1S/C20H24O6S/c21-17-13-27(23,24)14-18(22)20(26-12-16-9-5-2-6-10-16)19(17)25-11-15-7-3-1-4-8-15/h1-10,17-22H,11-14H2/t17-,18-,19-,20-/m1/s1.
What are the key properties of (3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol?
(3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol has a molecular weight of 392.47 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-1,1-dioxo-4,5-bis(phenylmethoxy)thiepane-3,6-diol is sourced from PubChem (CID 10500723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).