(4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane

C26H49IO4Si — CID 164674876

IUPAC(4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane
SMILESCO[C@H]1C[C@H](CC[C@H](C)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](C/C=C/I)[C@H]2C)O[C@@H](C)C1
InChIInChI=1S/C26H49IO4Si/c1-18(13-14-21-17-22(28-10)16-19(2)29-21)24-20(3)23(12-11-15-27)30-32(31-24,25(4,5)6)26(7,8)9/h11,15,18-24H,12-14,16-17H2,1-10H3/b15-11+/t18-,19-,20+,21-,22+,23-,24-/m0/s1
InChIKeyNGVLJDDXOSTSHH-KEBVAKHSSA-N
MW580.66 g/mol
LogP7.79
Rot. Bonds7

About (4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane

(4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane (PubChem CID 164674876) has the molecular formula C26H49IO4Si and a molecular weight of 580.66 g/mol. Its IUPAC name is (4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane.

Molecular Properties

Compound Name(4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane
PubChem CID164674876
Molecular FormulaC26H49IO4Si
Molecular Weight580.66 g/mol
Exact Mass580.24
IUPAC Name(4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane
SMILESCO[C@H]1C[C@H](CC[C@H](C)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](C/C=C/I)[C@H]2C)O[C@@H](C)C1
InChIInChI=1S/C26H49IO4Si/c1-18(13-14-21-17-22(28-10)16-19(2)29-21)24-20(3)23(12-11-15-27)30-32(31-24,25(4,5)6)26(7,8)9/h11,15,18-24H,12-14,16-17H2,1-10H3/b15-11+/t18-,19-,20+,21-,22+,23-,24-/m0/s1
InChIKeyNGVLJDDXOSTSHH-KEBVAKHSSA-N
XLogP7.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.66
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane?
The IUPAC name of (4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane (CID 164674876) is (4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane.
What is the SMILES notation for (4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane?
The canonical SMILES for (4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane is CO[C@H]1C[C@H](CC[C@H](C)[C@@H]2O[Si](C(C)(C)C)(C(C)(C)C)O[C@@H](C/C=C/I)[C@H]2C)O[C@@H](C)C1.
What is the InChIKey of (4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane?
The InChIKey is NGVLJDDXOSTSHH-KEBVAKHSSA-N. The full InChI is InChI=1S/C26H49IO4Si/c1-18(13-14-21-17-22(28-10)16-19(2)29-21)24-20(3)23(12-11-15-27)30-32(31-24,25(4,5)6)26(7,8)9/h11,15,18-24H,12-14,16-17H2,1-10H3/b15-11+/t18-,19-,20+,21-,22+,23-,24-/m0/s1.
What are the key properties of (4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane?
(4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane has a molecular weight of 580.66 g/mol, XLogP of 7.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-2,2-ditert-butyl-4-[(E)-3-iodoprop-2-enyl]-6-[(2S)-4-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-5-methyl-1,3,2-dioxasilinane is sourced from PubChem (CID 164674876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).