(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one

C18H28O7Si — CID 135012030

IUPAC(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC4(C=CC(=O)O4)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C18H28O7Si/c1-16(2,3)26(6,7)25-14-12-11(23-18(14)9-8-10(19)21-18)13-15(20-12)24-17(4,5)22-13/h8-9,11-15H,1-7H3/t11-,12-,13+,14-,15+,18?/m0/s1
InChIKeySZZZUNGHBSPMKB-WHNBMFRCSA-N
MW384.50 g/mol
LogP2.46
Rot. Bonds2

About (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one

(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one (PubChem CID 135012030) has the molecular formula C18H28O7Si and a molecular weight of 384.50 g/mol. Its IUPAC name is (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one.

Molecular Properties

Compound Name(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one
PubChem CID135012030
Molecular FormulaC18H28O7Si
Molecular Weight384.50 g/mol
Exact Mass384.16
IUPAC Name(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](OC4(C=CC(=O)O4)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O1
InChIInChI=1S/C18H28O7Si/c1-16(2,3)26(6,7)25-14-12-11(23-18(14)9-8-10(19)21-18)13-15(20-12)24-17(4,5)22-13/h8-9,11-15H,1-7H3/t11-,12-,13+,14-,15+,18?/m0/s1
InChIKeySZZZUNGHBSPMKB-WHNBMFRCSA-N
XLogP2.46
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one with MolForge

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Related Compounds

[(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate
CID 135010977
(1S,2R,6R,8S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one
CID 135012031
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-furan-5-one
CID 135012466
(2S)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-furan-5-one
CID 135012467
[(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] prop-2-enoate
CID 135038629
methyl (E)-3-[(3aR,4S,6R,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate
CID 135067287
ethyl (E)-3-[(4S,5S)-5-[(2S,3R,4S,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-triethylsilyloxyoxolan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10792420
ethyl (Z)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[tert-butyl(dimethyl)silyl]oxybut-2-enoate
CID 11026117
ethyl (E)-3-[(3aS,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoate
CID 11383617
methyl (Z)-3-[(2R,3S,3aS,5R,6aR)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-triethylsilyloxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-yl]prop-2-enoate
CID 71733142
(3aS,6R,6aS)-2,2-dimethyl-6-[tri(propan-2-yl)silyloxymethyl]spiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-furan]-2'-one
CID 100998960
(2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-furan-5-one
CID 102156390

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one?
The IUPAC name of (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one (CID 135012030) is (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one.
What is the SMILES notation for (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one?
The canonical SMILES for (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one is CC1(C)O[C@H]2O[C@H]3[C@H](OC4(C=CC(=O)O4)[C@H]3O[Si](C)(C)C(C)(C)C)[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one?
The InChIKey is SZZZUNGHBSPMKB-WHNBMFRCSA-N. The full InChI is InChI=1S/C18H28O7Si/c1-16(2,3)26(6,7)25-14-12-11(23-18(14)9-8-10(19)21-18)13-15(20-12)24-17(4,5)22-13/h8-9,11-15H,1-7H3/t11-,12-,13+,14-,15+,18?/m0/s1.
What are the key properties of (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one?
(1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one has a molecular weight of 384.50 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylspiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-10,5'-furan]-2'-one is sourced from PubChem (CID 135012030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).