(2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one

C29H56O5Si2 — CID 138979490

IUPAC(2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one
SMILESC=C[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H]1OC(C)(O)C(CO[Si](C(C)C)(C(C)C)C(C)C)=CC1=O
InChIInChI=1S/C29H56O5Si2/c1-14-23(11)27(34-35(15-2,16-3)17-4)24(12)28-26(30)18-25(29(13,31)33-28)19-32-36(20(5)6,21(7)8)22(9)10/h14,18,20-24,27-28,31H,1,15-17,19H2,2-13H3/t23-,24-,27-,28+,29?/m1/s1
InChIKeyZVTYUBNHIPGCOA-SFXLYXAYSA-N
MW540.93 g/mol
LogP7.63
Rot. Bonds15

About (2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one

(2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one (PubChem CID 138979490) has the molecular formula C29H56O5Si2 and a molecular weight of 540.93 g/mol. Its IUPAC name is (2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one.

Molecular Properties

Compound Name(2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one
PubChem CID138979490
Molecular FormulaC29H56O5Si2
Molecular Weight540.93 g/mol
Exact Mass540.37
IUPAC Name(2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one
SMILESC=C[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H]1OC(C)(O)C(CO[Si](C(C)C)(C(C)C)C(C)C)=CC1=O
InChIInChI=1S/C29H56O5Si2/c1-14-23(11)27(34-35(15-2,16-3)17-4)24(12)28-26(30)18-25(29(13,31)33-28)19-32-36(20(5)6,21(7)8)22(9)10/h14,18,20-24,27-28,31H,1,15-17,19H2,2-13H3/t23-,24-,27-,28+,29?/m1/s1
InChIKeyZVTYUBNHIPGCOA-SFXLYXAYSA-N
XLogP7.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.93
LogP ≤ 57.63
H-Bond Donors ≤ 51
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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Related Compounds

ethyl (E,4R)-4-[1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate
CID 122394257
2-hydroxy-6-[(2R)-6-methyl-1-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2H-pyran-5-one
CID 134843832
ethyl (E,4R,5R,6S)-6-[(2S)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate
CID 138979356
6-Hydroxy-6-methyl-2-propan-2-yl-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one
CID 162417299
ethyl (E,4S)-4-[(1R,3S,4S,5R)-1,4-dimethyl-6-oxo-8-[tri(propan-2-yl)silyloxymethyl]-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]-2-methylpent-2-enoate
CID 10896315
6-[(2R,5S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylhept-6-en-2-yl]-2-hydroxy-2H-pyran-5-one
CID 10917879
ethyl (E,4S,5S,6R)-6-[(2R)-6-hydroxy-6-methyl-3-oxo-5-[tri(propan-2-yl)silyloxymethyl]pyran-2-yl]-2,4-dimethyl-5-triethylsilyloxyhept-2-enoate
CID 11104125
(2R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,6-dimethylpyran-3-one
CID 11186113
(2S)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,6-dimethylpyran-3-one
CID 12041727
(2S)-2-[(2S)-but-3-en-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxypyran-3-one
CID 23730190
(2S)-2-[(2R)-but-3-en-2-yl]-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-hydroxypyran-3-one
CID 23730195
(2R,6R)-2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-6-hydroxy-5,6-dimethylpyran-3-one
CID 101219216

Frequently Asked Questions

What is the IUPAC name of (2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one?
The IUPAC name of (2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one (CID 138979490) is (2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one.
What is the SMILES notation for (2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one?
The canonical SMILES for (2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one is C=C[C@@H](C)[C@@H](O[Si](CC)(CC)CC)[C@@H](C)[C@@H]1OC(C)(O)C(CO[Si](C(C)C)(C(C)C)C(C)C)=CC1=O.
What is the InChIKey of (2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one?
The InChIKey is ZVTYUBNHIPGCOA-SFXLYXAYSA-N. The full InChI is InChI=1S/C29H56O5Si2/c1-14-23(11)27(34-35(15-2,16-3)17-4)24(12)28-26(30)18-25(29(13,31)33-28)19-32-36(20(5)6,21(7)8)22(9)10/h14,18,20-24,27-28,31H,1,15-17,19H2,2-13H3/t23-,24-,27-,28+,29?/m1/s1.
What are the key properties of (2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one?
(2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one has a molecular weight of 540.93 g/mol, XLogP of 7.63, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-hydroxy-6-methyl-2-[(2S,3R,4R)-4-methyl-3-triethylsilyloxyhex-5-en-2-yl]-5-[tri(propan-2-yl)silyloxymethyl]pyran-3-one is sourced from PubChem (CID 138979490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).