(4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one

C27H52O3Si3 — CID 101112145

IUPAC(4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one
SMILESC=CC[C@]1(O[Si](C)(C)C(C)(C)C)C[C@H]2CC(=O)C([Si](C)(C)C)=C2[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C27H52O3Si3/c1-15-16-27(30-33(13,14)26(5,6)7)18-20-17-21(28)24(31(8,9)10)23(20)22(19-27)29-32(11,12)25(2,3)4/h15,20,22H,1,16-19H2,2-14H3/t20-,22+,27+/m1/s1
InChIKeyUUSIDHWOOIJAIO-YRTUYQHASA-N
MW508.97 g/mol
LogP8.27
Rot. Bonds7

About (4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one

(4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one (PubChem CID 101112145) has the molecular formula C27H52O3Si3 and a molecular weight of 508.97 g/mol. Its IUPAC name is (4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one.

Molecular Properties

Compound Name(4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one
PubChem CID101112145
Molecular FormulaC27H52O3Si3
Molecular Weight508.97 g/mol
Exact Mass508.32
IUPAC Name(4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one
SMILESC=CC[C@]1(O[Si](C)(C)C(C)(C)C)C[C@H]2CC(=O)C([Si](C)(C)C)=C2[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C27H52O3Si3/c1-15-16-27(30-33(13,14)26(5,6)7)18-20-17-21(28)24(31(8,9)10)23(20)22(19-27)29-32(11,12)25(2,3)4/h15,20,22H,1,16-19H2,2-14H3/t20-,22+,27+/m1/s1
InChIKeyUUSIDHWOOIJAIO-YRTUYQHASA-N
XLogP8.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.97
LogP ≤ 58.27
H-Bond Donors ≤ 50
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 (4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one?
The IUPAC name of (4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one (CID 101112145) is (4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one.
What is the SMILES notation for (4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one?
The canonical SMILES for (4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one is C=CC[C@]1(O[Si](C)(C)C(C)(C)C)C[C@H]2CC(=O)C([Si](C)(C)C)=C2[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one?
The InChIKey is UUSIDHWOOIJAIO-YRTUYQHASA-N. The full InChI is InChI=1S/C27H52O3Si3/c1-15-16-27(30-33(13,14)26(5,6)7)18-20-17-21(28)24(31(8,9)10)23(20)22(19-27)29-32(11,12)25(2,3)4/h15,20,22H,1,16-19H2,2-14H3/t20-,22+,27+/m1/s1.
What are the key properties of (4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one?
(4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one has a molecular weight of 508.97 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-6-prop-2-enyl-3-trimethylsilyl-4,5,7,7a-tetrahydro-1H-inden-2-one is sourced from PubChem (CID 101112145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).