(4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one

C21H39IO4Si — CID 11341196

IUPAC(4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one
SMILESCC[C@H](/C=C(/C)[C@@H]1C[C@H](CI)OC(=O)O1)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H39IO4Si/c1-9-18(13-24-27(14(2)3,15(4)5)16(6)7)10-17(8)20-11-19(12-22)25-21(23)26-20/h10,14-16,18-20H,9,11-13H2,1-8H3/b17-10-/t18-,19-,20+/m1/s1
InChIKeyHXLSPTSXIIQROD-REJQWRQBSA-N
MW510.53 g/mol
LogP6.88
Rot. Bonds10

About (4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one

(4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one (PubChem CID 11341196) has the molecular formula C21H39IO4Si and a molecular weight of 510.53 g/mol. Its IUPAC name is (4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one.

Molecular Properties

Compound Name(4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one
PubChem CID11341196
Molecular FormulaC21H39IO4Si
Molecular Weight510.53 g/mol
Exact Mass510.17
IUPAC Name(4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one
SMILESCC[C@H](/C=C(/C)[C@@H]1C[C@H](CI)OC(=O)O1)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C21H39IO4Si/c1-9-18(13-24-27(14(2)3,15(4)5)16(6)7)10-17(8)20-11-19(12-22)25-21(23)26-20/h10,14-16,18-20H,9,11-13H2,1-8H3/b17-10-/t18-,19-,20+/m1/s1
InChIKeyHXLSPTSXIIQROD-REJQWRQBSA-N
XLogP6.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one with MolForge

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Related Compounds

[(E,2S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enoxy]-tri(propan-2-yl)silane
CID 134863672
[(E,2S)-2-methyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-3-enoxy]-tri(propan-2-yl)silane
CID 134863688
tert-butyl-[(3R,4E,6E,8E)-10-[(4S,5S,6R)-6-[(Z)-4-iodobut-2-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-3-methoxydeca-4,6,8-trienoxy]-dimethylsilane
CID 10886578
ethyl [(2E)-2-(2-triethylsilyloxycyclohexylidene)ethyl] carbonate
CID 11616870
tert-butyl-[(2R,6E,8E)-9-[(4R,6S)-6-[(Z)-3-iodoprop-2-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]nona-6,8-dien-2-yl]oxy-dimethylsilane
CID 11763205

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one?
The IUPAC name of (4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one (CID 11341196) is (4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one.
What is the SMILES notation for (4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one?
The canonical SMILES for (4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one is CC[C@H](/C=C(/C)[C@@H]1C[C@H](CI)OC(=O)O1)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one?
The InChIKey is HXLSPTSXIIQROD-REJQWRQBSA-N. The full InChI is InChI=1S/C21H39IO4Si/c1-9-18(13-24-27(14(2)3,15(4)5)16(6)7)10-17(8)20-11-19(12-22)25-21(23)26-20/h10,14-16,18-20H,9,11-13H2,1-8H3/b17-10-/t18-,19-,20+/m1/s1.
What are the key properties of (4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one?
(4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one has a molecular weight of 510.53 g/mol, XLogP of 6.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-(iodomethyl)-6-[(Z,4R)-4-[tri(propan-2-yl)silyloxymethyl]hex-2-en-2-yl]-1,3-dioxan-2-one is sourced from PubChem (CID 11341196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).