(1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C21H32O4Si — CID 11234254

IUPAC(1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESC/C=C/C1=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2O[C@]2(CC=C(C)C)C1=O
InChIInChI=1S/C21H32O4Si/c1-9-10-15-16(13-24-26(7,8)20(4,5)6)17(22)19-21(25-19,18(15)23)12-11-14(2)3/h9-11,19H,12-13H2,1-8H3/b10-9+/t19-,21+/m0/s1
InChIKeyJBOTUAMPWMJFMK-OQTBQRIBSA-N
MW376.57 g/mol
LogP4.53
Rot. Bonds6

About (1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

(1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 11234254) has the molecular formula C21H32O4Si and a molecular weight of 376.57 g/mol. Its IUPAC name is (1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name(1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID11234254
Molecular FormulaC21H32O4Si
Molecular Weight376.57 g/mol
Exact Mass376.21
IUPAC Name(1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESC/C=C/C1=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2O[C@]2(CC=C(C)C)C1=O
InChIInChI=1S/C21H32O4Si/c1-9-10-15-16(13-24-26(7,8)20(4,5)6)17(22)19-21(25-19,18(15)23)12-11-14(2)3/h9-11,19H,12-13H2,1-8H3/b10-9+/t19-,21+/m0/s1
InChIKeyJBOTUAMPWMJFMK-OQTBQRIBSA-N
XLogP4.53
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 54.53
H-Bond Donors ≤ 50
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

(1aS,7aS)-3-hydroxy-1a-(3-methylbut-2-enyl)-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 57383997
4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
CID 162786763
methyl 2-[(1R,6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate
CID 45102958
9-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-1,4-dioxaspiro[4.5]decane-6,7-dione
CID 91115264
tert-butyl-dimethyl-[[(2R,3R)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methoxy]silane
CID 14494226
6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 135068880
4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclopent-2-en-1-one
CID 11793552
tert-butyl-dimethyl-[(2R,3R)-2,3,6-trimethylhept-5-enoxy]silane
CID 154722229
2-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methoxy-6-(3-methylbut-2-enyl)phenol
CID 135035644
tert-butyl (E)-3-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methoxyphenyl]prop-2-enoate
CID 169432229
(2S,3R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-5-prop-2-enyloxolan-3-ol
CID 57385207
tert-butyl-dimethyl-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy)silane
CID 85403077

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of (1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 11234254) is (1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for (1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for (1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is C/C=C/C1=C(CO[Si](C)(C)C(C)(C)C)C(=O)[C@@H]2O[C@]2(CC=C(C)C)C1=O.
What is the InChIKey of (1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is JBOTUAMPWMJFMK-OQTBQRIBSA-N. The full InChI is InChI=1S/C21H32O4Si/c1-9-10-15-16(13-24-26(7,8)20(4,5)6)17(22)19-21(25-19,18(15)23)12-11-14(2)3/h9-11,19H,12-13H2,1-8H3/b10-9+/t19-,21+/m0/s1.
What are the key properties of (1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
(1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 376.57 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 11234254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).