(3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol

C21H26O5S — CID 142266651

IUPAC(3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol
SMILESCC1(O)OC(COCc2ccccc2)[C@H]2OC(c3ccccc3)O[C@H]21.CS
InChIInChI=1S/C20H22O5.CH4S/c1-20(21)18-17(23-19(24-18)15-10-6-3-7-11-15)16(25-20)13-22-12-14-8-4-2-5-9-14;1-2/h2-11,16-19,21H,12-13H2,1H3;2H,1H3/t16?,17-,18-,19?,20?;/m1./s1
InChIKeyXIHFLYCYXUAWMS-OJXWLQDTSA-N
MW390.50 g/mol
LogP3.34
Rot. Bonds5

About (3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol

(3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol (PubChem CID 142266651) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is (3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol.

Molecular Properties

Compound Name(3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol
PubChem CID142266651
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name(3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol
SMILESCC1(O)OC(COCc2ccccc2)[C@H]2OC(c3ccccc3)O[C@H]21.CS
InChIInChI=1S/C20H22O5.CH4S/c1-20(21)18-17(23-19(24-18)15-10-6-3-7-11-15)16(25-20)13-22-12-14-8-4-2-5-9-14;1-2/h2-11,16-19,21H,12-13H2,1H3;2H,1H3/t16?,17-,18-,19?,20?;/m1./s1
InChIKeyXIHFLYCYXUAWMS-OJXWLQDTSA-N
XLogP3.34
TPSA57.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol with MolForge

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Related Compounds

(2R,3aR,6R,6aR)-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 129385478
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
9-[(3aR,4R,6R,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 11092634
9-[(3aR,4R,6R,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-N-[(2R)-1-phenylpropan-2-yl]purin-6-amine
CID 11006354
9-[(3aR,4R,6R,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-N-[(2S)-1-phenylpropan-2-yl]purin-6-amine
CID 11114530
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
(2R,4aR,6S,7R,8aS)-4a-methyl-2-phenyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 11669788
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
(3R)-2-ethyl-3-(phenylmethoxymethyl)oxirane
CID 165104713
(3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
CID 10881712
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol?
The IUPAC name of (3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol (CID 142266651) is (3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol.
What is the SMILES notation for (3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol?
The canonical SMILES for (3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol is CC1(O)OC(COCc2ccccc2)[C@H]2OC(c3ccccc3)O[C@H]21.CS.
What is the InChIKey of (3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol?
The InChIKey is XIHFLYCYXUAWMS-OJXWLQDTSA-N. The full InChI is InChI=1S/C20H22O5.CH4S/c1-20(21)18-17(23-19(24-18)15-10-6-3-7-11-15)16(25-20)13-22-12-14-8-4-2-5-9-14;1-2/h2-11,16-19,21H,12-13H2,1H3;2H,1H3/t16?,17-,18-,19?,20?;/m1./s1.
What are the key properties of (3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol?
(3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol has a molecular weight of 390.50 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-4-methyl-2-phenyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol;methanethiol is sourced from PubChem (CID 142266651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).