(1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one

C26H44O4Si — CID 11554177

IUPAC(1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one
SMILESCOCO[C@H]1C(C)=CC[C@@H]2[C@@H]1CC(=O)[C@@H]1C(CCO[Si](C)(C)C(C)(C)C)=CCC[C@]12C
InChIInChI=1S/C26H44O4Si/c1-18-11-12-21-20(24(18)29-17-28-6)16-22(27)23-19(10-9-14-26(21,23)5)13-15-30-31(7,8)25(2,3)4/h10-11,20-21,23-24H,9,12-17H2,1-8H3/t20-,21+,23-,24-,26-/m0/s1
InChIKeyDAMKWLNALNDHDI-BCVFTJSSSA-N
MW448.72 g/mol
LogP6.29
Rot. Bonds7

About (1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one

(1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one (PubChem CID 11554177) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is (1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one.

Molecular Properties

Compound Name(1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one
PubChem CID11554177
Molecular FormulaC26H44O4Si
Molecular Weight448.72 g/mol
Exact Mass448.30
IUPAC Name(1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one
SMILESCOCO[C@H]1C(C)=CC[C@@H]2[C@@H]1CC(=O)[C@@H]1C(CCO[Si](C)(C)C(C)(C)C)=CCC[C@]12C
InChIInChI=1S/C26H44O4Si/c1-18-11-12-21-20(24(18)29-17-28-6)16-22(27)23-19(10-9-14-26(21,23)5)13-15-30-31(7,8)25(2,3)4/h10-11,20-21,23-24H,9,12-17H2,1-8H3/t20-,21+,23-,24-,26-/m0/s1
InChIKeyDAMKWLNALNDHDI-BCVFTJSSSA-N
XLogP6.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 10917366
(8R,9S,10S,13S,14S)-10-(2-methoxyethoxymethoxymethyl)-13-methyl-3,17-bis(trimethylsilyl)-1,3,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-2-one
CID 54061951
(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one
CID 10863531
(1S,5R,9S,13R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3,6,10,10,13-hexamethyl-2,4-dioxatricyclo[7.3.1.05,13]tridec-6-en-8-one
CID 11729526
(4S,5aR,6S,9aS,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-(methoxymethoxy)-7,9b-dimethyl-4,5,5a,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-2-one
CID 102224771
(3R,5S,8R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one
CID 117070418

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one?
The IUPAC name of (1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one (CID 11554177) is (1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one.
What is the SMILES notation for (1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one?
The canonical SMILES for (1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one is COCO[C@H]1C(C)=CC[C@@H]2[C@@H]1CC(=O)[C@@H]1C(CCO[Si](C)(C)C(C)(C)C)=CCC[C@]12C.
What is the InChIKey of (1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one?
The InChIKey is DAMKWLNALNDHDI-BCVFTJSSSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-18-11-12-21-20(24(18)29-17-28-6)16-22(27)23-19(10-9-14-26(21,23)5)13-15-30-31(7,8)25(2,3)4/h10-11,20-21,23-24H,9,12-17H2,1-8H3/t20-,21+,23-,24-,26-/m0/s1.
What are the key properties of (1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one?
(1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one has a molecular weight of 448.72 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one is sourced from PubChem (CID 11554177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).