(1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one

C28H50O6Si — CID 162416774

IUPAC(1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one
SMILESCCO[C@@H]1OC(=O)[C@H]2CC[C@@]3(O[C@@H]12)O[C@@H]1CC[C@@]3(C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)C1(C)C
InChIInChI=1S/C28H50O6Si/c1-11-30-25-23-20(24(29)32-25)12-15-28(34-23)27(10)14-13-22(33-28)26(8,9)21(27)16-31-35(17(2)3,18(4)5)19(6)7/h17-23,25H,11-16H2,1-10H3/t20-,21+,22+,23+,25+,27-,28-/m0/s1
InChIKeyAEUGUAIVHWOGFJ-YFFIHSRLSA-N
MW510.79 g/mol
LogP6.43
Rot. Bonds8

About (1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one

(1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one (PubChem CID 162416774) has the molecular formula C28H50O6Si and a molecular weight of 510.79 g/mol. Its IUPAC name is (1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one.

Molecular Properties

Compound Name(1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one
PubChem CID162416774
Molecular FormulaC28H50O6Si
Molecular Weight510.79 g/mol
Exact Mass510.34
IUPAC Name(1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one
SMILESCCO[C@@H]1OC(=O)[C@H]2CC[C@@]3(O[C@@H]12)O[C@@H]1CC[C@@]3(C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)C1(C)C
InChIInChI=1S/C28H50O6Si/c1-11-30-25-23-20(24(29)32-25)12-15-28(34-23)27(10)14-13-22(33-28)26(8,9)21(27)16-31-35(17(2)3,18(4)5)19(6)7/h17-23,25H,11-16H2,1-10H3/t20-,21+,22+,23+,25+,27-,28-/m0/s1
InChIKeyAEUGUAIVHWOGFJ-YFFIHSRLSA-N
XLogP6.43
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.79
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one?
The IUPAC name of (1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one (CID 162416774) is (1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one.
What is the SMILES notation for (1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one?
The canonical SMILES for (1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one is CCO[C@@H]1OC(=O)[C@H]2CC[C@@]3(O[C@@H]12)O[C@@H]1CC[C@@]3(C)[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)C1(C)C.
What is the InChIKey of (1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one?
The InChIKey is AEUGUAIVHWOGFJ-YFFIHSRLSA-N. The full InChI is InChI=1S/C28H50O6Si/c1-11-30-25-23-20(24(29)32-25)12-15-28(34-23)27(10)14-13-22(33-28)26(8,9)21(27)16-31-35(17(2)3,18(4)5)19(6)7/h17-23,25H,11-16H2,1-10H3/t20-,21+,22+,23+,25+,27-,28-/m0/s1.
What are the key properties of (1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one?
(1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one has a molecular weight of 510.79 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,4'aS,5R,7'R,7'aR)-7'-ethoxy-4,6,6-trimethyl-5-[tri(propan-2-yl)silyloxymethyl]spiro[2-oxabicyclo[2.2.2]octane-3,2'-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran]-5'-one is sourced from PubChem (CID 162416774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).