(3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol

C20H32O5Si — CID 100926781

IUPAC(3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol
SMILESCOCCC1=C[C@](O)(C#C[Si](C)(C)C)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O
InChIInChI=1S/C20H32O5Si/c1-23-12-8-15-14-19(22,11-13-26(2,3)4)18-17(16(15)21)24-20(25-18)9-6-5-7-10-20/h14,16-18,21-22H,5-10,12H2,1-4H3/t16-,17+,18+,19-/m1/s1
InChIKeyZRDRXIQCIOIPOQ-YDZRNGNQSA-N
MW380.56 g/mol
LogP2.38
Rot. Bonds3

About (3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol

(3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol (PubChem CID 100926781) has the molecular formula C20H32O5Si and a molecular weight of 380.56 g/mol. Its IUPAC name is (3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol.

Molecular Properties

Compound Name(3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol
PubChem CID100926781
Molecular FormulaC20H32O5Si
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC Name(3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol
SMILESCOCCC1=C[C@](O)(C#C[Si](C)(C)C)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O
InChIInChI=1S/C20H32O5Si/c1-23-12-8-15-14-19(22,11-13-26(2,3)4)18-17(16(15)21)24-20(25-18)9-6-5-7-10-20/h14,16-18,21-22H,5-10,12H2,1-4H3/t16-,17+,18+,19-/m1/s1
InChIKeyZRDRXIQCIOIPOQ-YDZRNGNQSA-N
XLogP2.38
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 52.38
H-Bond Donors ≤ 52
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(2R,5Z,9S,10S,14S)-2-methoxyspiro[11,13-dioxatricyclo[7.6.1.010,14]hexadeca-1(15),5-dien-3,7-diyne-12,1'-cyclohexane]-9-yl]oxy-dimethylsilane
CID 10026281
[(1R,5R,7R,8R)-8-(methoxymethoxy)-7-(methoxymethoxymethyl)-7-methyl-5-(2-trimethylsilylethynyl)-6-oxabicyclo[3.2.1]oct-3-en-4-yl]methanol
CID 162406230
(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
[(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
CID 10051726
(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
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7-[(Z)-6-trimethylsilylhex-3-en-1,5-diynyl]spiro[6,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
CID 10323728
(2S,3S,4E,6E)-8-[(2R,5S,8S,9R)-2-butyl-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyprop-2-ynyl]-8-methyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,6-dimethylocta-4,6-diene-1,3-diol
CID 10973645
[(3aS,7R,7aS)-7-[tert-butyl(dimethyl)silyl]oxyspiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]methanol
CID 100926778
(8aS)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2,3,5,6,7-hexahydronaphthalene-8,2'-1,3-dioxolane]-2,3-diol
CID 101465399

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol?
The IUPAC name of (3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol (CID 100926781) is (3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol.
What is the SMILES notation for (3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol?
The canonical SMILES for (3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol is COCCC1=C[C@](O)(C#C[Si](C)(C)C)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O.
What is the InChIKey of (3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol?
The InChIKey is ZRDRXIQCIOIPOQ-YDZRNGNQSA-N. The full InChI is InChI=1S/C20H32O5Si/c1-23-12-8-15-14-19(22,11-13-26(2,3)4)18-17(16(15)21)24-20(25-18)9-6-5-7-10-20/h14,16-18,21-22H,5-10,12H2,1-4H3/t16-,17+,18+,19-/m1/s1.
What are the key properties of (3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol?
(3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol has a molecular weight of 380.56 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aS)-5-(2-methoxyethyl)-7-(2-trimethylsilylethynyl)spiro[4,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4,7-diol is sourced from PubChem (CID 100926781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).