[(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol

C23H38O3Si — CID 24751393

IUPAC[(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@H](CO)CCC[C@@]21CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H38O3Si/c1-22(2,3)27(5,6)26-16-23-13-7-8-18(15-24)21(23)11-9-17-14-19(25-4)10-12-20(17)23/h10,12,14,18,21,24H,7-9,11,13,15-16H2,1-6H3/t18-,21+,23+/m0/s1
InChIKeyCNAQUZVYEFYCFM-QTGUNEKASA-N
MW390.64 g/mol
LogP5.31
Rot. Bonds5

About [(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol

[(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol (PubChem CID 24751393) has the molecular formula C23H38O3Si and a molecular weight of 390.64 g/mol. Its IUPAC name is [(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol
PubChem CID24751393
Molecular FormulaC23H38O3Si
Molecular Weight390.64 g/mol
Exact Mass390.26
IUPAC Name[(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@H](CO)CCC[C@@]21CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H38O3Si/c1-22(2,3)27(5,6)26-16-23-13-7-8-18(15-24)21(23)11-9-17-14-19(25-4)10-12-20(17)23/h10,12,14,18,21,24H,7-9,11,13,15-16H2,1-6H3/t18-,21+,23+/m0/s1
InChIKeyCNAQUZVYEFYCFM-QTGUNEKASA-N
XLogP5.31
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol with MolForge

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Related Compounds

[(2R)-7-methoxy-1,2,3,4-tetrahydroquinolin-2-yl]methanol
CID 130625960
tert-butyl-[[(1R,4S,5S,10S)-14-methoxy-4-methyl-5-pentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraenyl]oxy]-dimethylsilane
CID 10939067
[(1R,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopentyl]methanol
CID 67782499
(8S,9R,13R,14S,16R)-13-ethyl-3-methoxy-9-prop-2-enyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-16-ol
CID 10382650
[6-methoxy-1-(oxolan-2-ylmethylamino)-3,4-dihydro-2H-naphthalen-1-yl]methanol
CID 61049568
ethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 155932238
2-[(8R,9R,13R,17S)-9-hydroxy-3-methoxy-13-methyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetic acid
CID 70263840
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
[2-[[(7-methoxyisoquinolin-1-yl)amino]methyl]cyclopentyl]methanol
CID 106538974
2-[tert-butyl(dimethyl)silyl]oxy-5-methyl-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-ol
CID 66557261
2-(1-amino-6-methoxy-3,4-dihydro-2H-naphthalen-1-yl)ethanol
CID 65239684
(1R,4S,5S,10S,20R)-5-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-4-methylpentacyclo[8.7.3.01,9.04,8.012,17]icosa-8,12(17),13,15-tetraen-20-ol
CID 24941820

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol?
The IUPAC name of [(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol (CID 24751393) is [(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol.
What is the SMILES notation for [(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol?
The canonical SMILES for [(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol is COc1ccc2c(c1)CC[C@@H]1[C@H](CO)CCC[C@@]21CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol?
The InChIKey is CNAQUZVYEFYCFM-QTGUNEKASA-N. The full InChI is InChI=1S/C23H38O3Si/c1-22(2,3)27(5,6)26-16-23-13-7-8-18(15-24)21(23)11-9-17-14-19(25-4)10-12-20(17)23/h10,12,14,18,21,24H,7-9,11,13,15-16H2,1-6H3/t18-,21+,23+/m0/s1.
What are the key properties of [(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol?
[(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol has a molecular weight of 390.64 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,10aR)-4a-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl]methanol is sourced from PubChem (CID 24751393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).