(3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one

C25H46O3Si2 — CID 12037933

IUPAC(3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one
SMILESCC(C)(C)[Si](C)(C)OCCC1=C[C@@H]2CCC(=O)[C@@H]2C(CCO[Si](C)(C)C(C)(C)C)=C1
InChIInChI=1S/C25H46O3Si2/c1-24(2,3)29(7,8)27-15-13-19-17-20-11-12-22(26)23(20)21(18-19)14-16-28-30(9,10)25(4,5)6/h17-18,20,23H,11-16H2,1-10H3/t20-,23-/m0/s1
InChIKeyBLURNSQJSHPSLG-REWPJTCUSA-N
MW450.81 g/mol
LogP7.27
Rot. Bonds8

About (3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one

(3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one (PubChem CID 12037933) has the molecular formula C25H46O3Si2 and a molecular weight of 450.81 g/mol. Its IUPAC name is (3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one.

Molecular Properties

Compound Name(3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one
PubChem CID12037933
Molecular FormulaC25H46O3Si2
Molecular Weight450.81 g/mol
Exact Mass450.30
IUPAC Name(3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one
SMILESCC(C)(C)[Si](C)(C)OCCC1=C[C@@H]2CCC(=O)[C@@H]2C(CCO[Si](C)(C)C(C)(C)C)=C1
InChIInChI=1S/C25H46O3Si2/c1-24(2,3)29(7,8)27-15-13-19-17-20-11-12-22(26)23(20)21(18-19)14-16-28-30(9,10)25(4,5)6/h17-18,20,23H,11-16H2,1-10H3/t20-,23-/m0/s1
InChIKeyBLURNSQJSHPSLG-REWPJTCUSA-N
XLogP7.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.81
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone
CID 71518304
(3aS,7R,7aR)-3a-methyl-3-methylidene-7-[tri(propan-2-yl)silyloxymethyl]-1,2,7,7a-tetrahydroinden-4-one
CID 101777851
1-[(3aS,4R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-3a-yl]ethanone
CID 102511326
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 18990277
(3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 22852583
(3aR,6aS)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 67769546
1-[(7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-[(3Z)-hexa-1,3-dien-2-yl]-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-yl]ethanone
CID 173929563
(3aS,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methylspiro[1,2,3,3a-tetrahydroindene-5,1'-cyclopropane]-4-one
CID 10903308
(3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one
CID 11130650
(4aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6,6,8-trimethyl-1,4,4a,5,7,7a-hexahydro-s-indacen-2-one
CID 15828083
(3aS,6R,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-ethyl-2,3,3a,6,7,7a-hexahydroinden-1-one
CID 16106999
(2R,3aS,7aR)-3a-methyl-6-prop-1-en-2-yl-2-tri(propan-2-yl)silyloxy-2,3,7,7a-tetrahydro-1H-inden-4-one
CID 101073272

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one?
The IUPAC name of (3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one (CID 12037933) is (3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one.
What is the SMILES notation for (3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one?
The canonical SMILES for (3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one is CC(C)(C)[Si](C)(C)OCCC1=C[C@@H]2CCC(=O)[C@@H]2C(CCO[Si](C)(C)C(C)(C)C)=C1.
What is the InChIKey of (3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one?
The InChIKey is BLURNSQJSHPSLG-REWPJTCUSA-N. The full InChI is InChI=1S/C25H46O3Si2/c1-24(2,3)29(7,8)27-15-13-19-17-20-11-12-22(26)23(20)21(18-19)14-16-28-30(9,10)25(4,5)6/h17-18,20,23H,11-16H2,1-10H3/t20-,23-/m0/s1.
What are the key properties of (3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one?
(3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one has a molecular weight of 450.81 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-5,7-bis[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3,3a,7a-tetrahydroinden-1-one is sourced from PubChem (CID 12037933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).