dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate

C30H50O6Si — CID 102253837

IUPACdimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate
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]3[C@@H](C=CC(=O)[C@]3(C)C(=O)OC)[C@H]12
InChIInChI=1S/C30H50O6Si/c1-12-23(36-37(10,11)28(3,4)5)20-17-18(2)29(6,26(32)34-8)22-15-14-21-19(25(20)22)13-16-24(31)30(21,7)27(33)35-9/h13,16,18-23,25H,12,14-15,17H2,1-11H3/t18-,19-,20+,21+,22+,23?,25-,29-,30-/m1/s1
InChIKeyTWPNCFMVQXSKDR-NUJCTUOUSA-N
MW534.81 g/mol
LogP6.20
Rot. Bonds6

About dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate

dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate (PubChem CID 102253837) has the molecular formula C30H50O6Si and a molecular weight of 534.81 g/mol. Its IUPAC name is dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate
PubChem CID102253837
Molecular FormulaC30H50O6Si
Molecular Weight534.81 g/mol
Exact Mass534.34
IUPAC Namedimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate
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]3[C@@H](C=CC(=O)[C@]3(C)C(=O)OC)[C@H]12
InChIInChI=1S/C30H50O6Si/c1-12-23(36-37(10,11)28(3,4)5)20-17-18(2)29(6,26(32)34-8)22-15-14-21-19(25(20)22)13-16-24(31)30(21,7)27(33)35-9/h13,16,18-23,25H,12,14-15,17H2,1-11H3/t18-,19-,20+,21+,22+,23?,25-,29-,30-/m1/s1
InChIKeyTWPNCFMVQXSKDR-NUJCTUOUSA-N
XLogP6.20
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.81
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate with MolForge

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Related Compounds

methyl (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 71680696
methyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-5,6,7,8,9,10,11,12,12a,14a-decahydro-4aH-picene-4-carboxylate
CID 137633851
methyl (4aR,6aS,6bR,10S,12aR)-10-[tert-butyl(dimethyl)silyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-oxo-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 86574147
ethyl (4aS,6aS,6bR,9R,12aR)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 168664694
methyl (E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(1S,2S,6S,8S)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-5-oxohept-6-enoate
CID 134874804
(1R,2R,4R,4aS,4bS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-dimethyl-7-oxo-2,3,4,4a,4b,5,6,9,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 11846764
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
dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate
CID 11846766
[(1S)-1-(2,4b,7,10a-tetramethyl-1,8-dioxo-5,6,7,8a,9,10-hexahydro-4aH-phenanthren-2-yl)ethyl] acetate
CID 54074409
methyl (3R)-7-[(1S,2S,4aR,6S,8S,8aS)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-prop-1-enyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoate
CID 57120405
17beta-Acetoxy-7alpha-(5-tert-butyldimethylsilyloxypentyl)-estr-4-en-3-one
CID 57126443
[(10R,13S,17S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 60098967

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate (CID 102253837) is dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate 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]3[C@@H](C=CC(=O)[C@]3(C)C(=O)OC)[C@H]12.
What is the InChIKey of dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate?
The InChIKey is TWPNCFMVQXSKDR-NUJCTUOUSA-N. The full InChI is InChI=1S/C30H50O6Si/c1-12-23(36-37(10,11)28(3,4)5)20-17-18(2)29(6,26(32)34-8)22-15-14-21-19(25(20)22)13-16-24(31)30(21,7)27(33)35-9/h13,16,18-23,25H,12,14-15,17H2,1-11H3/t18-,19-,20+,21+,22+,23?,25-,29-,30-/m1/s1.
What are the key properties of dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate?
dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate has a molecular weight of 534.81 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-4-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2,8-trimethyl-7-oxo-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate is sourced from PubChem (CID 102253837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).