[(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane

C32H44O5Si — CID 23726095

IUPAC[(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane
SMILESC=CC[C@H](C)O[C@@]1(C=C)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C32H44O5Si/c1-9-17-24(3)34-32(10-2)29-28(36-31(7,8)37-29)22-25(35-32)23-33-38(30(4,5)6,26-18-13-11-14-19-26)27-20-15-12-16-21-27/h9-16,18-21,24-25,28-29H,1-2,17,22-23H2,3-8H3/t24-,25+,28-,29-,32-/m0/s1
InChIKeyNBDUMSSXMVRFAN-IMIIJNFNSA-N
MW536.79 g/mol
LogP5.74
Rot. Bonds10

About [(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane

[(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 23726095) has the molecular formula C32H44O5Si and a molecular weight of 536.79 g/mol. Its IUPAC name is [(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID23726095
Molecular FormulaC32H44O5Si
Molecular Weight536.79 g/mol
Exact Mass536.30
IUPAC Name[(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane
SMILESC=CC[C@H](C)O[C@@]1(C=C)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C32H44O5Si/c1-9-17-24(3)34-32(10-2)29-28(36-31(7,8)37-29)22-25(35-32)23-33-38(30(4,5)6,26-18-13-11-14-19-26)27-20-15-12-16-21-27/h9-16,18-21,24-25,28-29H,1-2,17,22-23H2,3-8H3/t24-,25+,28-,29-,32-/m0/s1
InChIKeyNBDUMSSXMVRFAN-IMIIJNFNSA-N
XLogP5.74
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.79
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane (CID 23726095) is [(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane is C=CC[C@H](C)O[C@@]1(C=C)O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is NBDUMSSXMVRFAN-IMIIJNFNSA-N. The full InChI is InChI=1S/C32H44O5Si/c1-9-17-24(3)34-32(10-2)29-28(36-31(7,8)37-29)22-25(35-32)23-33-38(30(4,5)6,26-18-13-11-14-19-26)27-20-15-12-16-21-27/h9-16,18-21,24-25,28-29H,1-2,17,22-23H2,3-8H3/t24-,25+,28-,29-,32-/m0/s1.
What are the key properties of [(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane?
[(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 536.79 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,7aS)-4-ethenyl-2,2-dimethyl-4-[(2S)-pent-4-en-2-yl]oxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 23726095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).