(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

C20H34O6Si — CID 100998960

IUPAC(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
SMILESCC(C)[Si](OC[C@H]1OC2(C=CC(=O)O2)[C@H]2OC(C)(C)O[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C20H34O6Si/c1-12(2)27(13(3)4,14(5)6)22-11-15-17-18(26-19(7,8)25-17)20(23-15)10-9-16(21)24-20/h9-10,12-15,17-18H,11H2,1-8H3/t15-,17+,18+,20?/m1/s1
InChIKeyLDFJNKATIYRDNW-GXKKITIJSA-N
MW398.57 g/mol
LogP3.91
Rot. Bonds6

About (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

(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 (PubChem CID 100998960) has the molecular formula C20H34O6Si and a molecular weight of 398.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100998960
Molecular FormulaC20H34O6Si
Molecular Weight398.57 g/mol
Exact Mass398.21
IUPAC Name(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
SMILESCC(C)[Si](OC[C@H]1OC2(C=CC(=O)O2)[C@H]2OC(C)(C)O[C@@H]12)(C(C)C)C(C)C
InChIInChI=1S/C20H34O6Si/c1-12(2)27(13(3)4,14(5)6)22-11-15-17-18(26-19(7,8)25-17)20(23-15)10-9-16(21)24-20/h9-10,12-15,17-18H,11H2,1-8H3/t15-,17+,18+,20?/m1/s1
InChIKeyLDFJNKATIYRDNW-GXKKITIJSA-N
XLogP3.91
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
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-[(2S,3S)-3-[(S)-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-triethylsilyloxymethyl]-1,4-dioxaspiro[4.5]decan-2-yl]prop-2-enoate
CID 178184630
2,2-Dimethyl-1,3-dioxolane-4-acrylic acid, 5-(2-t-butyldimethylsilyloxy)propyl-, methyl ester
CID 5368157
[(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl] acetate
CID 10642029
ethyl (2E)-2-[(3aR,5S,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetate
CID 10499560
(2S)-2-[(2R,5R)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-2H-furan-5-one
CID 10553694
(2R)-2-[(2R,5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]oxolan-2-yl]oxolan-2-yl]-2H-furan-5-one
CID 10577699
(2R)-2-[(2S,5S)-5-[(2S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]-2H-furan-5-one
CID 10625480

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[Si](OC[C@H]1OC2(C=CC(=O)O2)[C@H]2OC(C)(C)O[C@@H]12)(C(C)C)C(C)C.
What is the InChIKey of (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?
The InChIKey is LDFJNKATIYRDNW-GXKKITIJSA-N. The full InChI is InChI=1S/C20H34O6Si/c1-12(2)27(13(3)4,14(5)6)22-11-15-17-18(26-19(7,8)25-17)20(23-15)10-9-16(21)24-20/h9-10,12-15,17-18H,11H2,1-8H3/t15-,17+,18+,20?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 398.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100998960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).