(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one

C37H63NO5Si — CID 101419347

IUPAC(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one
SMILESCC(C)c1cc(C(C)C)c(C(C)O[C@H]2CC(=O)N3C[C@H]4OC(C)(C)O[C@H]4[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]23)c(C(C)C)c1
InChIInChI=1S/C37H63NO5Si/c1-20(2)27-16-28(21(3)4)33(29(17-27)22(5)6)26(13)40-30-18-32(39)38-19-31-35(42-37(14,15)41-31)36(34(30)38)43-44(23(7)8,24(9)10)25(11)12/h16-17,20-26,30-31,34-36H,18-19H2,1-15H3/t26?,30-,31+,34+,35+,36+/m0/s1
InChIKeyHBZYTCYZVHGIMO-GEOGBSIGSA-N
MW630.00 g/mol
LogP9.20
Rot. Bonds11

About (3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one

(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one (PubChem CID 101419347) has the molecular formula C37H63NO5Si and a molecular weight of 630.00 g/mol. Its IUPAC name is (3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one.

Molecular Properties

Compound Name(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one
PubChem CID101419347
Molecular FormulaC37H63NO5Si
Molecular Weight630.00 g/mol
Exact Mass629.45
IUPAC Name(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one
SMILESCC(C)c1cc(C(C)C)c(C(C)O[C@H]2CC(=O)N3C[C@H]4OC(C)(C)O[C@H]4[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]23)c(C(C)C)c1
InChIInChI=1S/C37H63NO5Si/c1-20(2)27-16-28(21(3)4)33(29(17-27)22(5)6)26(13)40-30-18-32(39)38-19-31-35(42-37(14,15)41-31)36(34(30)38)43-44(23(7)8,24(9)10)25(11)12/h16-17,20-26,30-31,34-36H,18-19H2,1-15H3/t26?,30-,31+,34+,35+,36+/m0/s1
InChIKeyHBZYTCYZVHGIMO-GEOGBSIGSA-N
XLogP9.20
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.00
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one with MolForge

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Related Compounds

(1R,8R,8aS)-1-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one
CID 101419343
[(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-3a,4,6,7,8,8a,9,9a-octahydro-[1,3]dioxolo[4,5-f]indolizin-9-yl]oxy-tri(propan-2-yl)silane
CID 101419344
(1R,8R,8aS)-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one
CID 11984423
(1S,8S,8aR)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-8-tri(propan-2-yl)silyloxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one
CID 11984424
(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one
CID 11984425
(1S,6S,7S,8R,8aS)-7,8-dihydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 42636502
(4S,5R)-1-[2-(methoxymethoxy)prop-2-enyl]-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1S)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one
CID 42639033
(4R,5S)-1-prop-2-enyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5-[(1R)-1-tri(propan-2-yl)silyloxyprop-2-enyl]pyrrolidin-2-one
CID 101419342

Frequently Asked Questions

What is the IUPAC name of (3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one?
The IUPAC name of (3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one (CID 101419347) is (3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one.
What is the SMILES notation for (3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one?
The canonical SMILES for (3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one is CC(C)c1cc(C(C)C)c(C(C)O[C@H]2CC(=O)N3C[C@H]4OC(C)(C)O[C@H]4[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]23)c(C(C)C)c1.
What is the InChIKey of (3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one?
The InChIKey is HBZYTCYZVHGIMO-GEOGBSIGSA-N. The full InChI is InChI=1S/C37H63NO5Si/c1-20(2)27-16-28(21(3)4)33(29(17-27)22(5)6)26(13)40-30-18-32(39)38-19-31-35(42-37(14,15)41-31)36(34(30)38)43-44(23(7)8,24(9)10)25(11)12/h16-17,20-26,30-31,34-36H,18-19H2,1-15H3/t26?,30-,31+,34+,35+,36+/m0/s1.
What are the key properties of (3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one?
(3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one has a molecular weight of 630.00 g/mol, XLogP of 9.20, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8S,8aR,9R,9aR)-2,2-dimethyl-8-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-9-tri(propan-2-yl)silyloxy-4,7,8,8a,9,9a-hexahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-6-one is sourced from PubChem (CID 101419347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).