methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate

C27H46O4Si — CID 11846765

IUPACmethyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
SMILESCCC(O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](C)[C@@](C)(C(=O)OC)[C@H]2CC[C@@H]3CC(=O)C=C[C@H]3[C@H]12
InChIInChI=1S/C27H46O4Si/c1-10-23(31-32(8,9)26(3,4)5)21-15-17(2)27(6,25(29)30-7)22-14-11-18-16-19(28)12-13-20(18)24(21)22/h12-13,17-18,20-24H,10-11,14-16H2,1-9H3/t17-,18-,20-,21+,22+,23?,24-,27-/m1/s1
InChIKeyBOZRIFIRIOPQRW-GISZFJAOSA-N
MW462.75 g/mol
LogP6.41
Rot. Bonds5

About methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate

methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate (PubChem CID 11846765) has the molecular formula C27H46O4Si and a molecular weight of 462.75 g/mol. Its IUPAC name is methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
PubChem CID11846765
Molecular FormulaC27H46O4Si
Molecular Weight462.75 g/mol
Exact Mass462.32
IUPAC Namemethyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
SMILESCCC(O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](C)[C@@](C)(C(=O)OC)[C@H]2CC[C@@H]3CC(=O)C=C[C@H]3[C@H]12
InChIInChI=1S/C27H46O4Si/c1-10-23(31-32(8,9)26(3,4)5)21-15-17(2)27(6,25(29)30-7)22-14-11-18-16-19(28)12-13-20(18)24(21)22/h12-13,17-18,20-24H,10-11,14-16H2,1-9H3/t17-,18-,20-,21+,22+,23?,24-,27-/m1/s1
InChIKeyBOZRIFIRIOPQRW-GISZFJAOSA-N
XLogP6.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.75
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

1,2,4b-Trimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442756
2,4b-Dimethyl-7-oxo-1,2,3,4,4a,4b,7,9,10,10a-decahydro-phenanthrene-2-carboxylic acid methyl ester
CID 14442760
Methyl (4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-Heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14b-octadecahydropicene-4a-carboxylate
CID 15863790
methyl (1S,4R,5R,9R,10R,12R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylate
CID 12184196
methyl (1S,4R,5R,9R,10R,12S)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-13(18),15,19-triene-5-carboxylate
CID 12184197
methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,12aS)-1,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-2,3,4,5,6,6a,7,8,8a,14b-decahydro-1H-picene-4a-carboxylate
CID 44356278
methyl (4aS,6aR,6aS,6bR,8aR,12aS)-2,2,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,14b-decahydropicene-4a-carboxylate
CID 44356334
methyl (1S,4aR,5S)-1,4a-dimethyl-5-[2-(6-methyl-5,8-dioxo-1,4-dihydronaphthalen-2-yl)ethyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 44458267
methyl (4aS,6aR,6aS,6bR,8aR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
CID 44289238
methyl (4aS,6aS,6aS,6bR,12aR)-2,2,6a,6b,12a-pentamethyl-10-oxo-1,3,4,5,6,6a,7,8,13,14b-decahydropicene-4a-carboxylate
CID 44298359
methyl (6aR,6aS,6bR,8aR,12aR)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylate
CID 44298784
methyl (1S,2R,6aR,6aS,6bR,8aR,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,13,14b-dodecahydropicene-4a-carboxylate
CID 44298807

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate (CID 11846765) is methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate is CCC(O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](C)[C@@](C)(C(=O)OC)[C@H]2CC[C@@H]3CC(=O)C=C[C@H]3[C@H]12.
What is the InChIKey of methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate?
The InChIKey is BOZRIFIRIOPQRW-GISZFJAOSA-N. The full InChI is InChI=1S/C27H46O4Si/c1-10-23(31-32(8,9)26(3,4)5)21-15-17(2)27(6,25(29)30-7)22-14-11-18-16-19(28)12-13-20(18)24(21)22/h12-13,17-18,20-24H,10-11,14-16H2,1-9H3/t17-,18-,20-,21+,22+,23?,24-,27-/m1/s1.
What are the key properties of methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate?
methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate has a molecular weight of 462.75 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,4R,4aS,4bS,8aR,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,8,8a,9,10,10a-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 11846765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).