(4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline

C31H58O4Si — CID 11249448

IUPAC(4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
SMILESC=C(CCCCCCCCCCCCCCC)O[C@H]1C=CO[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C31H58O4Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(2)34-27-23-24-32-28-25-33-36(30(3,4)5,31(6,7)8)35-29(27)28/h23-24,27-29H,2,9-22,25H2,1,3-8H3/t27-,28+,29-/m0/s1
InChIKeyZFQJXOQKVOGIQS-NHKHRBQYSA-N
MW522.89 g/mol
LogP9.74
Rot. Bonds16

About (4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline

(4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline (PubChem CID 11249448) has the molecular formula C31H58O4Si and a molecular weight of 522.89 g/mol. Its IUPAC name is (4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline.

Molecular Properties

Compound Name(4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
PubChem CID11249448
Molecular FormulaC31H58O4Si
Molecular Weight522.89 g/mol
Exact Mass522.41
IUPAC Name(4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
SMILESC=C(CCCCCCCCCCCCCCC)O[C@H]1C=CO[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C31H58O4Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(2)34-27-23-24-32-28-25-33-36(30(3,4)5,31(6,7)8)35-29(27)28/h23-24,27-29H,2,9-22,25H2,1,3-8H3/t27-,28+,29-/m0/s1
InChIKeyZFQJXOQKVOGIQS-NHKHRBQYSA-N
XLogP9.74
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.89
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(4aR,8R,8aS)-2,2-ditert-butyl-8-ethenoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
CID 44235847
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] octanoate
CID 11165843
(4aR,8R,8aS)-2,2-ditert-butyl-8-non-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
CID 11429790
tert-butyl-[(2R,3R,6R)-2-dodecyl-6-ethenyloxan-3-yl]oxy-dimethylsilane
CID 24808853
tert-butyl-[[(2R,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-6-ethenyloxan-2-yl]methoxy]-dimethylsilane
CID 56593729
tert-butyl-[(2R,3R,6S)-2-dodecyl-6-ethenyloxan-3-yl]oxy-dimethylsilane
CID 101545939
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] hexadecanoate
CID 101724313
(4aR,8R,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
CID 101724314
tert-butyl-[(2R,3S,5R,6S)-2-ethenyl-6-ethyl-5-methoxyoxan-3-yl]oxy-dimethylsilane
CID 134842406
tert-butyl-[(3,4-dibutoxy-3,4-dihydro-2H-pyran-2-yl)methoxy]-dimethylsilane
CID 173677821
(4aR,8R,8aS)-2,2-dibutyl-8-ethenoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
CID 173813835
[(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] nonanoate
CID 11201151

Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline?
The IUPAC name of (4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline (CID 11249448) is (4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline.
What is the SMILES notation for (4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline?
The canonical SMILES for (4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline is C=C(CCCCCCCCCCCCCCC)O[C@H]1C=CO[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12.
What is the InChIKey of (4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline?
The InChIKey is ZFQJXOQKVOGIQS-NHKHRBQYSA-N. The full InChI is InChI=1S/C31H58O4Si/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(2)34-27-23-24-32-28-25-33-36(30(3,4)5,31(6,7)8)35-29(27)28/h23-24,27-29H,2,9-22,25H2,1,3-8H3/t27-,28+,29-/m0/s1.
What are the key properties of (4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline?
(4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline has a molecular weight of 522.89 g/mol, XLogP of 9.74, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aS)-2,2-ditert-butyl-8-heptadec-1-en-2-yloxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline is sourced from PubChem (CID 11249448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).