(6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one

C22H40O2Si — CID 10861442

IUPAC(6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one
SMILESCC(=O)CCC/C=C1/CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C22H40O2Si/c1-17(23)11-8-9-12-18-14-15-19-20(13-10-16-22(18,19)5)24-25(6,7)21(2,3)4/h12,19-20H,8-11,13-16H2,1-7H3/b18-12-/t19-,20-,22+/m0/s1
InChIKeyFFZQIRHXIYIULA-LIOAMCABSA-N
MW364.65 g/mol
LogP6.66
Rot. Bonds6

About (6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one

(6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one (PubChem CID 10861442) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is (6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one.

Molecular Properties

Compound Name(6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one
PubChem CID10861442
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name(6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one
SMILESCC(=O)CCC/C=C1/CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C22H40O2Si/c1-17(23)11-8-9-12-18-14-15-19-20(13-10-16-22(18,19)5)24-25(6,7)21(2,3)4/h12,19-20H,8-11,13-16H2,1-7H3/b18-12-/t19-,20-,22+/m0/s1
InChIKeyFFZQIRHXIYIULA-LIOAMCABSA-N
XLogP6.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one with MolForge

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Related Compounds

Dehydroepiandrosterone, (E)-, TBDMS derivative
CID 524940
(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11088150
(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]hex-5-enoic acid
CID 11349125
(3S,8R,9S,10R,13S,14S)-3-((tert-butyldimethylsilyl)oxy)-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17H-cyclopenta[a]phenanthren-17-one
CID 10993121
(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 58711010
(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11373042
(1S,2R,6R,7S,8R)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10859313
(1S,6R,8R)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 100920341
(3aS,7S,7aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)-2,3a,5,6,7,7a-hexahydro-1H-inden-4-one
CID 134835256
(8S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 134969192
(6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one
CID 135021656
tert-butyl 6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hex-5-enoate
CID 162418355

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one?
The IUPAC name of (6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one (CID 10861442) is (6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one.
What is the SMILES notation for (6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one?
The canonical SMILES for (6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one is CC(=O)CCC/C=C1/CC[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of (6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one?
The InChIKey is FFZQIRHXIYIULA-LIOAMCABSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-17(23)11-8-9-12-18-14-15-19-20(13-10-16-22(18,19)5)24-25(6,7)21(2,3)4/h12,19-20H,8-11,13-16H2,1-7H3/b18-12-/t19-,20-,22+/m0/s1.
What are the key properties of (6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one?
(6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one has a molecular weight of 364.65 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-ylidene]hexan-2-one is sourced from PubChem (CID 10861442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).