[(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane

C26H44OSi — CID 101426483

IUPAC[(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane
SMILESCc1ccc2c(c1)[C@@]1(C)CCC[C@@](C)(O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CC2
InChIInChI=1S/C26H44OSi/c1-18(2)28(19(3)4,20(5)6)27-26(9)16-10-15-25(8)23-17-21(7)11-12-22(23)13-14-24(25)26/h11-12,17-20,24H,10,13-16H2,1-9H3/t24-,25-,26-/m1/s1
InChIKeyGKGRWQJHQBFDHJ-TWJOJJKGSA-N
MW400.72 g/mol
LogP7.95
Rot. Bonds5

About [(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane

[(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane (PubChem CID 101426483) has the molecular formula C26H44OSi and a molecular weight of 400.72 g/mol. Its IUPAC name is [(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane
PubChem CID101426483
Molecular FormulaC26H44OSi
Molecular Weight400.72 g/mol
Exact Mass400.32
IUPAC Name[(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane
SMILESCc1ccc2c(c1)[C@@]1(C)CCC[C@@](C)(O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CC2
InChIInChI=1S/C26H44OSi/c1-18(2)28(19(3)4,20(5)6)27-26(9)16-10-15-25(8)23-17-21(7)11-12-22(23)13-14-24(25)26/h11-12,17-20,24H,10,13-16H2,1-9H3/t24-,25-,26-/m1/s1
InChIKeyGKGRWQJHQBFDHJ-TWJOJJKGSA-N
XLogP7.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.72
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-4a,6-dimethylspiro[2,3,4,9,10,10a-hexahydrophenanthrene-1,3'-aziridine]-2'-one
CID 153362630
1-[(1S,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone
CID 59078697
methyl (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
(4aR,6aS,6aR,6bR,14aS,14bR)-4,4,6a,6a,10,14b-hexamethyl-1,2,3,4a,5,6,6b,7,8,13,14,14a-dodecahydropicene
CID 162907534
3,5-dimethyl-3-propan-2-yl-1,2-dihydroindene
CID 169145342
(4b,8,8-trimethyl-3-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)oxy-trimethylsilane
CID 91743369
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
(2S,4aS,10aR)-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 135067648
(4bS,8aS)-2,4b,8,8-tetramethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 10515391
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 142907152
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11870257

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane (CID 101426483) is [(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane is Cc1ccc2c(c1)[C@@]1(C)CCC[C@@](C)(O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CC2.
What is the InChIKey of [(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is GKGRWQJHQBFDHJ-TWJOJJKGSA-N. The full InChI is InChI=1S/C26H44OSi/c1-18(2)28(19(3)4,20(5)6)27-26(9)16-10-15-25(8)23-17-21(7)11-12-22(23)13-14-24(25)26/h11-12,17-20,24H,10,13-16H2,1-9H3/t24-,25-,26-/m1/s1.
What are the key properties of [(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane?
[(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 400.72 g/mol, XLogP of 7.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,10aR)-1,4a,6-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 101426483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).