(1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one

C22H34O3Si — CID 10833274

IUPAC(1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one
SMILESCC1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)C1=CC(=O)[C@H]2c1ccoc1
InChIInChI=1S/C22H34O3Si/c1-20(2,3)26(7,8)25-18-9-11-21(4,5)17-13-16(23)19(22(17,18)6)15-10-12-24-14-15/h10,12-14,18-19H,9,11H2,1-8H3/t18-,19+,22-/m0/s1
InChIKeyYJKCKFPXTJSWCW-JQVVWYNYSA-N
MW374.60 g/mol
LogP6.09
Rot. Bonds3

About (1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one

(1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one (PubChem CID 10833274) has the molecular formula C22H34O3Si and a molecular weight of 374.60 g/mol. Its IUPAC name is (1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one.

Molecular Properties

Compound Name(1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one
PubChem CID10833274
Molecular FormulaC22H34O3Si
Molecular Weight374.60 g/mol
Exact Mass374.23
IUPAC Name(1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one
SMILESCC1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)C1=CC(=O)[C@H]2c1ccoc1
InChIInChI=1S/C22H34O3Si/c1-20(2,3)26(7,8)25-18-9-11-21(4,5)17-13-16(23)19(22(17,18)6)15-10-12-24-14-15/h10,12-14,18-19H,9,11H2,1-8H3/t18-,19+,22-/m0/s1
InChIKeyYJKCKFPXTJSWCW-JQVVWYNYSA-N
XLogP6.09
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.60
LogP ≤ 56.09
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

(1S,3aS,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-3a,5,6,7-tetrahydro-1H-inden-2-ol
CID 10762101
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 132820482
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764
(1R,6S,7R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-2,2,6,7-tetramethyltricyclo[5.2.2.01,6]undeca-4,8-dien-3-one
CID 11024455
(1S,2R,4aR,5R)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol
CID 100916860
(1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol
CID 10839384
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 21457240
(8S,9S,10R,13R,14S,17S)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 67260970
(1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 10835419
[(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 15459977

Frequently Asked Questions

What is the IUPAC name of (1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one?
The IUPAC name of (1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one (CID 10833274) is (1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one.
What is the SMILES notation for (1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one?
The canonical SMILES for (1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one is CC1(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)C1=CC(=O)[C@H]2c1ccoc1.
What is the InChIKey of (1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one?
The InChIKey is YJKCKFPXTJSWCW-JQVVWYNYSA-N. The full InChI is InChI=1S/C22H34O3Si/c1-20(2,3)26(7,8)25-18-9-11-21(4,5)17-13-16(23)19(22(17,18)6)15-10-12-24-14-15/h10,12-14,18-19H,9,11H2,1-8H3/t18-,19+,22-/m0/s1.
What are the key properties of (1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one?
(1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one has a molecular weight of 374.60 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-1-(furan-3-yl)-4,4,7a-trimethyl-1,5,6,7-tetrahydroinden-2-one is sourced from PubChem (CID 10833274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).