[(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol

C23H48O4Si2 — CID 135012529

IUPAC[(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C[C@H]1OC1CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O4Si2/c1-13-14-18(26-28(9,10)22(3,4)5)17(2)19(15-20-21(16-24)25-20)27-29(11,12)23(6,7)8/h13-14,17-21,24H,15-16H2,1-12H3/b14-13+/t17-,18+,19-,20-,21?/m1/s1
InChIKeyRXOXRCCIKGOCRW-BYXWUUDZSA-N
MW444.81 g/mol
LogP6.13
Rot. Bonds10

About [(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol

[(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol (PubChem CID 135012529) has the molecular formula C23H48O4Si2 and a molecular weight of 444.81 g/mol. Its IUPAC name is [(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
PubChem CID135012529
Molecular FormulaC23H48O4Si2
Molecular Weight444.81 g/mol
Exact Mass444.31
IUPAC Name[(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
SMILESC/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C[C@H]1OC1CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H48O4Si2/c1-13-14-18(26-28(9,10)22(3,4)5)17(2)19(15-20-21(16-24)25-20)27-29(11,12)23(6,7)8/h13-14,17-21,24H,15-16H2,1-12H3/b14-13+/t17-,18+,19-,20-,21?/m1/s1
InChIKeyRXOXRCCIKGOCRW-BYXWUUDZSA-N
XLogP6.13
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5RS)-3,4-Epoxy-5-ol-1,2-bis(triisopropylsilyloxy)-4,6-dimethyl-6(E)-nonene
CID 101244418
(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-[(1S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,6R)-6-(4-hydroxybut-2-ynyl)-3,6-dihydro-2H-pyran-2-yl]-5-methyl-3-methylidenehexyl]oxiran-2-yl]-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-en-2-ol
CID 134870631
(4S,6S)-7-[(2R,3S,6S)-6-[(E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylhept-3-enyl]-3-methyloxan-2-yl]-6-methoxyhept-1-en-4-ol
CID 16726295
[(2S,3S)-3-[(E,2S,3R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 10884763
[(2R,3S)-3-[(E,2S,3R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 15457492
(Z)-7,11-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methoxy-6,8,10,12-tetramethyltetradec-4-en-3-ol
CID 58822540
(E,2S,3R,4R)-1-[(2S,3R)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol
CID 60088524
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]ethanol
CID 60088525
(E,4R)-4-methyl-4-triethylsilyloxy-5-[(2R,3R)-3-[(2S,3S)-3-triethylsilyloxypentan-2-yl]oxiran-2-yl]pent-2-en-1-ol
CID 87211124
[(2S,3S)-3-[(2S,3R,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol
CID 91192829
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(2R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-prop-1-enyloxan-2-yl]ethanol
CID 91228685
(2S,3R,4R)-1-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]-3-methylhept-5-ene-2,4-diol
CID 91282055

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol?
The IUPAC name of [(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol (CID 135012529) is [(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol.
What is the SMILES notation for [(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol?
The canonical SMILES for [(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol is C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](C[C@H]1OC1CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol?
The InChIKey is RXOXRCCIKGOCRW-BYXWUUDZSA-N. The full InChI is InChI=1S/C23H48O4Si2/c1-13-14-18(26-28(9,10)22(3,4)5)17(2)19(15-20-21(16-24)25-20)27-29(11,12)23(6,7)8/h13-14,17-21,24H,15-16H2,1-12H3/b14-13+/t17-,18+,19-,20-,21?/m1/s1.
What are the key properties of [(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol?
[(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol has a molecular weight of 444.81 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(E,2R,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhept-5-enyl]oxiran-2-yl]methanol is sourced from PubChem (CID 135012529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).