(3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol

C29H34O4S — CID 139851965

IUPAC(3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol
SMILESCC[C@@]1(C)OC(S)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H34O4S/c1-3-29(2)27(32-21-24-17-11-6-12-18-24)25(30-19-22-13-7-4-8-14-22)26(28(34)33-29)31-20-23-15-9-5-10-16-23/h4-18,25-28,34H,3,19-21H2,1-2H3/t25-,26-,27-,28?,29+/m0/s1
InChIKeyIJCDCLKBWIYTDM-ASQSUWINSA-N
MW478.65 g/mol
LogP6.20
Rot. Bonds10

About (3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol

(3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol (PubChem CID 139851965) has the molecular formula C29H34O4S and a molecular weight of 478.65 g/mol. Its IUPAC name is (3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol.

Molecular Properties

Compound Name(3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol
PubChem CID139851965
Molecular FormulaC29H34O4S
Molecular Weight478.65 g/mol
Exact Mass478.22
IUPAC Name(3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol
SMILESCC[C@@]1(C)OC(S)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H34O4S/c1-3-29(2)27(32-21-24-17-11-6-12-18-24)25(30-19-22-13-7-4-8-14-22)26(28(34)33-29)31-20-23-15-9-5-10-16-23/h4-18,25-28,34H,3,19-21H2,1-2H3/t25-,26-,27-,28?,29+/m0/s1
InChIKeyIJCDCLKBWIYTDM-ASQSUWINSA-N
XLogP6.20
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol with MolForge

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Related Compounds

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[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
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(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
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(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(5S,6S,7R,8R)-5,6,7,8-tetrakis(phenylmethoxy)-4-oxa-1,2-diazaspiro[2.5]oct-1-ene
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(3R,4S,5R)-5-ethyl-4,5-dimethyl-3-phenylmethoxyoxolan-2-one
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[(2R,3R,4S,5R,6S)-6-methoxy-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hypochlorite
CID 70396461

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol?
The IUPAC name of (3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol (CID 139851965) is (3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol.
What is the SMILES notation for (3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol?
The canonical SMILES for (3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol is CC[C@@]1(C)OC(S)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol?
The InChIKey is IJCDCLKBWIYTDM-ASQSUWINSA-N. The full InChI is InChI=1S/C29H34O4S/c1-3-29(2)27(32-21-24-17-11-6-12-18-24)25(30-19-22-13-7-4-8-14-22)26(28(34)33-29)31-20-23-15-9-5-10-16-23/h4-18,25-28,34H,3,19-21H2,1-2H3/t25-,26-,27-,28?,29+/m0/s1.
What are the key properties of (3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol?
(3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol has a molecular weight of 478.65 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6R)-6-ethyl-6-methyl-3,4,5-tris(phenylmethoxy)oxane-2-thiol is sourced from PubChem (CID 139851965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).