(3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione

C13H14O3S3 — CID 101223208

IUPAC(3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione
SMILESO[C@H]1[C@@H](OCc2ccccc2)OC[C@@H]2SC(=S)S[C@H]12
InChIInChI=1S/C13H14O3S3/c14-10-11-9(18-13(17)19-11)7-16-12(10)15-6-8-4-2-1-3-5-8/h1-5,9-12,14H,6-7H2/t9-,10+,11-,12-/m0/s1
InChIKeyDIKRNNNJUPZHMD-USZNOCQGSA-N
MW314.45 g/mol
LogP2.42
Rot. Bonds3

About (3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione

(3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione (PubChem CID 101223208) has the molecular formula C13H14O3S3 and a molecular weight of 314.45 g/mol. Its IUPAC name is (3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione.

Molecular Properties

Compound Name(3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione
PubChem CID101223208
Molecular FormulaC13H14O3S3
Molecular Weight314.45 g/mol
Exact Mass314.01
IUPAC Name(3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione
SMILESO[C@H]1[C@@H](OCc2ccccc2)OC[C@@H]2SC(=S)S[C@H]12
InChIInChI=1S/C13H14O3S3/c14-10-11-9(18-13(17)19-11)7-16-12(10)15-6-8-4-2-1-3-5-8/h1-5,9-12,14H,6-7H2/t9-,10+,11-,12-/m0/s1
InChIKeyDIKRNNNJUPZHMD-USZNOCQGSA-N
XLogP2.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione with MolForge

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Related Compounds

(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
(2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol
CID 125469481
(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 15939647
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)oxolan-2-ol
CID 97267896
2-(4,5-dihydroxy-6-phenylmethoxyoxan-3-yl)oxyoxane-3,4,5-triol
CID 155889463
(3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile
CID 12002844
3-phenylmethoxyoxane-2,4,5-triol
CID 19602254
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(2R,3S,4S,5S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 162899851
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]oxyoxane-3,4,5-triol
CID 74378451

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione?
The IUPAC name of (3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione (CID 101223208) is (3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione.
What is the SMILES notation for (3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione?
The canonical SMILES for (3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione is O[C@H]1[C@@H](OCc2ccccc2)OC[C@@H]2SC(=S)S[C@H]12.
What is the InChIKey of (3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione?
The InChIKey is DIKRNNNJUPZHMD-USZNOCQGSA-N. The full InChI is InChI=1S/C13H14O3S3/c14-10-11-9(18-13(17)19-11)7-16-12(10)15-6-8-4-2-1-3-5-8/h1-5,9-12,14H,6-7H2/t9-,10+,11-,12-/m0/s1.
What are the key properties of (3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione?
(3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione has a molecular weight of 314.45 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7S,7aR)-7-hydroxy-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dithiolo[4,5-c]pyran-2-thione is sourced from PubChem (CID 101223208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).