(2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde

C19H34O6Si — CID 102276400

IUPAC(2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde
SMILESCO[C@H]1C[C@]2(C)C3(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C=O)O1)OCCO3
InChIInChI=1S/C19H34O6Si/c1-16(2,3)26(6,7)25-14-8-9-19(22-10-11-23-19)17(4)12-15(21-5)24-18(14,17)13-20/h13-15H,8-12H2,1-7H3/t14-,15-,17+,18+/m1/s1
InChIKeyCOPBKSSUBIKFEY-LMSBXDPUSA-N
MW386.56 g/mol
LogP3.25
Rot. Bonds4

About (2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde

(2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde (PubChem CID 102276400) has the molecular formula C19H34O6Si and a molecular weight of 386.56 g/mol. Its IUPAC name is (2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde.

Molecular Properties

Compound Name(2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde
PubChem CID102276400
Molecular FormulaC19H34O6Si
Molecular Weight386.56 g/mol
Exact Mass386.21
IUPAC Name(2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde
SMILESCO[C@H]1C[C@]2(C)C3(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C=O)O1)OCCO3
InChIInChI=1S/C19H34O6Si/c1-16(2,3)26(6,7)25-14-8-9-19(22-10-11-23-19)17(4)12-15(21-5)24-18(14,17)13-20/h13-15H,8-12H2,1-7H3/t14-,15-,17+,18+/m1/s1
InChIKeyCOPBKSSUBIKFEY-LMSBXDPUSA-N
XLogP3.25
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde with MolForge

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Related Compounds

methyl (1R,3R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-1-carboxylate
CID 10621849
(3R,7S,9R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 60067839
methyl (1R,3R,7R,8R,9S)-8-[tert-butyl(dimethyl)silyl]oxy-11,11-diethyl-5,5-dimethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-1-carboxylate
CID 10599428
(1R,3R,7S,9R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 10834057
(3'aR,4R,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one
CID 11640886
2-[(3aR,4R,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde
CID 16102174
(3'aR,4S,4'R,6'S,7'aS)-4'-[tert-butyl(dimethyl)silyl]oxy-6'-(methoxymethoxy)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,7'-3a,4,6,7a-tetrahydro-1,3-benzodioxole]-5'-one
CID 101771392
(1S,3S,7R,9S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-one
CID 101934381
2-[(3aR,5S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-7a-(methoxymethoxymethyl)-2,2,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]-3a,5,6,7-tetrahydro-1,3-benzodioxol-4-yl]acetaldehyde
CID 102159253

Frequently Asked Questions

What is the IUPAC name of (2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde?
The IUPAC name of (2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde (CID 102276400) is (2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde.
What is the SMILES notation for (2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde?
The canonical SMILES for (2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde is CO[C@H]1C[C@]2(C)C3(CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C=O)O1)OCCO3.
What is the InChIKey of (2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde?
The InChIKey is COPBKSSUBIKFEY-LMSBXDPUSA-N. The full InChI is InChI=1S/C19H34O6Si/c1-16(2,3)26(6,7)25-14-8-9-19(22-10-11-23-19)17(4)12-15(21-5)24-18(14,17)13-20/h13-15H,8-12H2,1-7H3/t14-,15-,17+,18+/m1/s1.
What are the key properties of (2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde?
(2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde has a molecular weight of 386.56 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3'aS,7'R,7'aR)-7'-[tert-butyl(dimethyl)silyl]oxy-2'-methoxy-3'a-methylspiro[1,3-dioxolane-2,4'-3,5,6,7-tetrahydro-2H-1-benzofuran]-7'a-carbaldehyde is sourced from PubChem (CID 102276400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).