ethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate

C25H38O4Si — CID 155932238

IUPACethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)CC=C2c3ccc(OC)cc3CC[C@@H]21
InChIInChI=1S/C25H38O4Si/c1-8-28-24(26)23-18(16-29-30(6,7)25(2,3)4)10-12-21-20-14-11-19(27-5)15-17(20)9-13-22(21)23/h11-12,14-15,18,22-23H,8-10,13,16H2,1-7H3/t18-,22+,23-/m1/s1
InChIKeyXUAZFWBUXVQUAB-YFXJRYMSSA-N
MW430.66 g/mol
LogP5.86
Rot. Bonds6

About ethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate

ethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 155932238) has the molecular formula C25H38O4Si and a molecular weight of 430.66 g/mol. Its IUPAC name is ethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID155932238
Molecular FormulaC25H38O4Si
Molecular Weight430.66 g/mol
Exact Mass430.25
IUPAC Nameethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)CC=C2c3ccc(OC)cc3CC[C@@H]21
InChIInChI=1S/C25H38O4Si/c1-8-28-24(26)23-18(16-29-30(6,7)25(2,3)4)10-12-21-20-14-11-19(27-5)15-17(20)9-13-22(21)23/h11-12,14-15,18,22-23H,8-10,13,16H2,1-7H3/t18-,22+,23-/m1/s1
InChIKeyXUAZFWBUXVQUAB-YFXJRYMSSA-N
XLogP5.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(8R)-3-methoxy-7,8,12,13,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene
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CID 129389823
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CID 177244801
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CID 11711892
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CID 98108126
(3aS,3bR)-7-methoxy-3,3a,3b,4,5,11-hexahydro-2H-naphtho[1,2-g]indolizin-1-one
CID 849515
(3aS,3bR,11aR)-7-methoxy-2-phenyl-3a,3b,4,5,11,11a-hexahydronaphtho[2,1-e]isoindole-1,3-dione
CID 134961306
(8'S,13'S,14'S)-3'-methoxyspiro[1,3-dioxolane-2,17'-6,7,8,12,13,14,15,16-octahydrocyclopenta[a]phenanthrene]
CID 22797978
[(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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 155932238) is ethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate is CCOC(=O)[C@@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)CC=C2c3ccc(OC)cc3CC[C@@H]21.
What is the InChIKey of ethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is XUAZFWBUXVQUAB-YFXJRYMSSA-N. The full InChI is InChI=1S/C25H38O4Si/c1-8-28-24(26)23-18(16-29-30(6,7)25(2,3)4)10-12-21-20-14-11-19(27-5)15-17(20)9-13-22(21)23/h11-12,14-15,18,22-23H,8-10,13,16H2,1-7H3/t18-,22+,23-/m1/s1.
What are the key properties of ethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate?
ethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 430.66 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,10aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxy-1,2,3,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 155932238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).