1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one

C26H48O5Si2 — CID 10951150

IUPAC1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)C1=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O1
InChIInChI=1S/C26H48O5Si2/c1-14-20(27)21-15-22(30-32(17(2)3,18(4)5)19(6)7)24-23(29-21)16-28-33(31-24,25(8,9)10)26(11,12)13/h14-15,17-19,22-24H,1,16H2,2-13H3/t22-,23-,24+/m1/s1
InChIKeyZKVBWDUXRUHCNP-SMIHKQSGSA-N
MW496.84 g/mol
LogP7.04
Rot. Bonds7

About 1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one

1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one (PubChem CID 10951150) has the molecular formula C26H48O5Si2 and a molecular weight of 496.84 g/mol. Its IUPAC name is 1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one
PubChem CID10951150
Molecular FormulaC26H48O5Si2
Molecular Weight496.84 g/mol
Exact Mass496.30
IUPAC Name1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one
SMILESC=CC(=O)C1=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O1
InChIInChI=1S/C26H48O5Si2/c1-14-20(27)21-15-22(30-32(17(2)3,18(4)5)19(6)7)24-23(29-21)16-28-33(31-24,25(8,9)10)26(11,12)13/h14-15,17-19,22-24H,1,16H2,2-13H3/t22-,23-,24+/m1/s1
InChIKeyZKVBWDUXRUHCNP-SMIHKQSGSA-N
XLogP7.04
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.84
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one (CID 10951150) is 1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one is C=CC(=O)C1=C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O1.
What is the InChIKey of 1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one?
The InChIKey is ZKVBWDUXRUHCNP-SMIHKQSGSA-N. The full InChI is InChI=1S/C26H48O5Si2/c1-14-20(27)21-15-22(30-32(17(2)3,18(4)5)19(6)7)24-23(29-21)16-28-33(31-24,25(8,9)10)26(11,12)13/h14-15,17-19,22-24H,1,16H2,2-13H3/t22-,23-,24+/m1/s1.
What are the key properties of 1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one?
1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one has a molecular weight of 496.84 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8R,8aR)-2,2-ditert-butyl-8-tri(propan-2-yl)silyloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 10951150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).