methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate

C27H42O4Si — CID 138980362

IUPACmethyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate
SMILESCOC(=O)C1=CC=C2C3=C(C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)C(=O)C1
InChIInChI=1S/C27H42O4Si/c1-17(2)19-16-22(31-32(9,10)25(3,4)5)27(7)14-13-26(6)20(23(19)27)12-11-18(15-21(26)28)24(29)30-8/h11-12,17,22H,13-16H2,1-10H3/t22-,26-,27+/m1/s1
InChIKeySAVZRYNEFWQEKQ-XCRWMPKNSA-N
MW458.72 g/mol
LogP6.54
Rot. Bonds4

About methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate

methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate (PubChem CID 138980362) has the molecular formula C27H42O4Si and a molecular weight of 458.72 g/mol. Its IUPAC name is methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate.

Molecular Properties

Compound Namemethyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate
PubChem CID138980362
Molecular FormulaC27H42O4Si
Molecular Weight458.72 g/mol
Exact Mass458.29
IUPAC Namemethyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate
SMILESCOC(=O)C1=CC=C2C3=C(C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)C(=O)C1
InChIInChI=1S/C27H42O4Si/c1-17(2)19-16-22(31-32(9,10)25(3,4)5)27(7)14-13-26(6)20(23(19)27)12-11-18(15-21(26)28)24(29)30-8/h11-12,17,22H,13-16H2,1-10H3/t22-,26-,27+/m1/s1
InChIKeySAVZRYNEFWQEKQ-XCRWMPKNSA-N
XLogP6.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate?
The IUPAC name of methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate (CID 138980362) is methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate.
What is the SMILES notation for methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate?
The canonical SMILES for methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate is COC(=O)C1=CC=C2C3=C(C(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)CC[C@@]2(C)C(=O)C1.
What is the InChIKey of methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate?
The InChIKey is SAVZRYNEFWQEKQ-XCRWMPKNSA-N. The full InChI is InChI=1S/C27H42O4Si/c1-17(2)19-16-22(31-32(9,10)25(3,4)5)27(7)14-13-26(6)20(23(19)27)12-11-18(15-21(26)28)24(29)30-8/h11-12,17,22H,13-16H2,1-10H3/t22-,26-,27+/m1/s1.
What are the key properties of methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate?
methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate has a molecular weight of 458.72 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate is sourced from PubChem (CID 138980362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).