(1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol

C21H40O3Si — CID 101155310

IUPAC(1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol
SMILESCC(C)(C)/C=C/[C@@]1(O)[C@@H]2C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C2(C)C
InChIInChI=1S/C21H40O3Si/c1-18(2,3)11-12-21(23)15-13-14(20(15,7)8)16(17(21)22)24-25(9,10)19(4,5)6/h11-12,14-17,22-23H,13H2,1-10H3/b12-11+/t14-,15-,16-,17+,21-/m1/s1
InChIKeyDQQFMUSEQBTCES-XOEHTKPMSA-N
MW368.63 g/mol
LogP4.75
Rot. Bonds3

About (1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol

(1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol (PubChem CID 101155310) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol
PubChem CID101155310
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name(1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol
SMILESCC(C)(C)/C=C/[C@@]1(O)[C@@H]2C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C2(C)C
InChIInChI=1S/C21H40O3Si/c1-18(2,3)11-12-21(23)15-13-14(20(15,7)8)16(17(21)22)24-25(9,10)19(4,5)6/h11-12,14-17,22-23H,13H2,1-10H3/b12-11+/t14-,15-,16-,17+,21-/m1/s1
InChIKeyDQQFMUSEQBTCES-XOEHTKPMSA-N
XLogP4.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.63
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol (CID 101155310) is (1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol is CC(C)(C)/C=C/[C@@]1(O)[C@@H]2C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C2(C)C.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol?
The InChIKey is DQQFMUSEQBTCES-XOEHTKPMSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-18(2,3)11-12-21(23)15-13-14(20(15,7)8)16(17(21)22)24-25(9,10)19(4,5)6/h11-12,14-17,22-23H,13H2,1-10H3/b12-11+/t14-,15-,16-,17+,21-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol?
(1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol has a molecular weight of 368.63 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3,3-dimethylbut-1-enyl]-6,6-dimethylbicyclo[3.1.1]heptane-2,3-diol is sourced from PubChem (CID 101155310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).