(1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol

C20H34O5Si — CID 11315077

IUPAC(1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol
SMILESC=CC[C@@]12O[C@@H]1[C@H](O)C(CO[Si](C)(C)C(C)(C)C)=C1COC(C)(C)O[C@H]12
InChIInChI=1S/C20H34O5Si/c1-9-10-20-16-14(11-22-19(5,6)24-16)13(15(21)17(20)25-20)12-23-26(7,8)18(2,3)4/h9,15-17,21H,1,10-12H2,2-8H3/t15-,16-,17-,20+/m1/s1
InChIKeyYLTSQLGUCVTUIT-VIPLHTEESA-N
MW382.57 g/mol
LogP3.54
Rot. Bonds5

About (1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol

(1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol (PubChem CID 11315077) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is (1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol.

Molecular Properties

Compound Name(1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol
PubChem CID11315077
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name(1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol
SMILESC=CC[C@@]12O[C@@H]1[C@H](O)C(CO[Si](C)(C)C(C)(C)C)=C1COC(C)(C)O[C@H]12
InChIInChI=1S/C20H34O5Si/c1-9-10-20-16-14(11-22-19(5,6)24-16)13(15(21)17(20)25-20)12-23-26(7,8)18(2,3)4/h9,15-17,21H,1,10-12H2,2-8H3/t15-,16-,17-,20+/m1/s1
InChIKeyYLTSQLGUCVTUIT-VIPLHTEESA-N
XLogP3.54
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol with MolForge

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Related Compounds

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CID 146683196
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CID 12994838
(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
CID 44597666
(2R,3R,4aS,5R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
CID 46180425
Arthrobotrisin B 7-acetonide
CID 146682786
4-(1,7-Dioxaspiro[5.5]undec-4-en-2-yl)-2-methyl-1-triethylsilyloxybutan-2-ol
CID 10832997
2-[(2R,3S,6S,8S)-3-methyl-2-[3-tri(propan-2-yl)silyloxypropyl]-1,7-dioxaspiro[5.5]undec-4-en-8-yl]ethanol
CID 11453081
(6E)-8-[4-[tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-5-(methoxymethoxy)-4,6-dimethylocta-1,6-dien-3-ol
CID 14422794
8-[4-[Tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-2-yl]-5-(methoxymethoxy)-4,6-dimethylocta-1,6-dien-3-ol
CID 53752115
1-(3-Butyl-6-hydroxy-4-pentylcyclohexen-1-yl)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 163477386
(2R,5Z,9S,10S,14S)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
CID 10002600
(2S,5Z,9R,10R,14R)-9-[tert-butyl(dimethyl)silyl]oxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-2-ol
CID 10093988

Frequently Asked Questions

What is the IUPAC name of (1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol?
The IUPAC name of (1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol (CID 11315077) is (1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol.
What is the SMILES notation for (1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol?
The canonical SMILES for (1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol is C=CC[C@@]12O[C@@H]1[C@H](O)C(CO[Si](C)(C)C(C)(C)C)=C1COC(C)(C)O[C@H]12.
What is the InChIKey of (1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol?
The InChIKey is YLTSQLGUCVTUIT-VIPLHTEESA-N. The full InChI is InChI=1S/C20H34O5Si/c1-9-10-20-16-14(11-22-19(5,6)24-16)13(15(21)17(20)25-20)12-23-26(7,8)18(2,3)4/h9,15-17,21H,1,10-12H2,2-8H3/t15-,16-,17-,20+/m1/s1.
What are the key properties of (1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol?
(1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol has a molecular weight of 382.57 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,2R,7aR,7bS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-7b-prop-2-enyl-1a,2,4,7a-tetrahydrooxireno[2,3-h][1,3]benzodioxin-2-ol is sourced from PubChem (CID 11315077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).