2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one

C23H39IO4Si — CID 10951588

IUPAC2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one
SMILESCC[C@H](OCOCC[Si](C)(C)C)[C@@H](C)c1oc([C@H](C)/C=C(\C)I)c(C)c(=O)c1C
InChIInChI=1S/C23H39IO4Si/c1-10-20(27-14-26-11-12-29(7,8)9)17(4)23-19(6)21(25)18(5)22(28-23)15(2)13-16(3)24/h13,15,17,20H,10-12,14H2,1-9H3/b16-13+/t15-,17-,20+/m1/s1
InChIKeyVNLABXJQPGOQFN-HMMNOTCSSA-N
MW534.55 g/mol
LogP6.91
Rot. Bonds11

About 2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one

2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one (PubChem CID 10951588) has the molecular formula C23H39IO4Si and a molecular weight of 534.55 g/mol. Its IUPAC name is 2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one.

Molecular Properties

Compound Name2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one
PubChem CID10951588
Molecular FormulaC23H39IO4Si
Molecular Weight534.55 g/mol
Exact Mass534.17
IUPAC Name2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one
SMILESCC[C@H](OCOCC[Si](C)(C)C)[C@@H](C)c1oc([C@H](C)/C=C(\C)I)c(C)c(=O)c1C
InChIInChI=1S/C23H39IO4Si/c1-10-20(27-14-26-11-12-29(7,8)9)17(4)23-19(6)21(25)18(5)22(28-23)15(2)13-16(3)24/h13,15,17,20H,10-12,14H2,1-9H3/b16-13+/t15-,17-,20+/m1/s1
InChIKeyVNLABXJQPGOQFN-HMMNOTCSSA-N
XLogP6.91
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one?
The IUPAC name of 2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one (CID 10951588) is 2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one.
What is the SMILES notation for 2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one?
The canonical SMILES for 2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one is CC[C@H](OCOCC[Si](C)(C)C)[C@@H](C)c1oc([C@H](C)/C=C(\C)I)c(C)c(=O)c1C.
What is the InChIKey of 2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one?
The InChIKey is VNLABXJQPGOQFN-HMMNOTCSSA-N. The full InChI is InChI=1S/C23H39IO4Si/c1-10-20(27-14-26-11-12-29(7,8)9)17(4)23-19(6)21(25)18(5)22(28-23)15(2)13-16(3)24/h13,15,17,20H,10-12,14H2,1-9H3/b16-13+/t15-,17-,20+/m1/s1.
What are the key properties of 2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one?
2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one has a molecular weight of 534.55 g/mol, XLogP of 6.91, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,2R)-4-iodopent-3-en-2-yl]-3,5-dimethyl-6-[(2R,3S)-3-(2-trimethylsilylethoxymethoxy)pentan-2-yl]pyran-4-one is sourced from PubChem (CID 10951588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).