(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide

C15H19NO4S — CID 11335861

IUPAC(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide
SMILESCC1(C)O[C@H]2O[C@H](C(N)=S)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C15H19NO4S/c1-15(2)19-12-10(11(13(16)21)18-14(12)20-15)17-8-9-6-4-3-5-7-9/h3-7,10-12,14H,8H2,1-2H3,(H2,16,21)/t10-,11+,12-,14-/m1/s1
InChIKeyOJBJRHMQJJDAMX-GFQSEFKGSA-N
MW309.39 g/mol
LogP1.73
Rot. Bonds4

About (3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide

(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide (PubChem CID 11335861) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide.

Molecular Properties

Compound Name(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide
PubChem CID11335861
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide
SMILESCC1(C)O[C@H]2O[C@H](C(N)=S)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C15H19NO4S/c1-15(2)19-12-10(11(13(16)21)18-14(12)20-15)17-8-9-6-4-3-5-7-9/h3-7,10-12,14H,8H2,1-2H3,(H2,16,21)/t10-,11+,12-,14-/m1/s1
InChIKeyOJBJRHMQJJDAMX-GFQSEFKGSA-N
XLogP1.73
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide with MolForge

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Related Compounds

(4,4-Dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-9-yl)methanamine
CID 238136
(3aR,5R,6S,6aR)-5-(azidomethyl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14523410
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanamine
CID 139238740
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]cyclopropan-1-amine
CID 11666657
(S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide
CID 56968133
(2S)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-aminoacetonitrile
CID 60171894
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-ethylcyclopropan-1-amine
CID 134866673
4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione
CID 72793501
4-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3H-1,3-oxazole-2-thione
CID 72793564
(3aR,5R,6R,6aR)-5-[(1S)-1-azidoethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14057186
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanamine
CID 18606471
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methoxyethanamine
CID 22815277

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide?
The IUPAC name of (3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide (CID 11335861) is (3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide.
What is the SMILES notation for (3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide?
The canonical SMILES for (3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide is CC1(C)O[C@H]2O[C@H](C(N)=S)[C@@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide?
The InChIKey is OJBJRHMQJJDAMX-GFQSEFKGSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-15(2)19-12-10(11(13(16)21)18-14(12)20-15)17-8-9-6-4-3-5-7-9/h3-7,10-12,14H,8H2,1-2H3,(H2,16,21)/t10-,11+,12-,14-/m1/s1.
What are the key properties of (3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide?
(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide has a molecular weight of 309.39 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbothioamide is sourced from PubChem (CID 11335861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).