methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate

C22H36O5Si — CID 140847785

IUPACmethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate
SMILESC=C(C)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)OC(C)=C(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C22H36O5Si/c1-13(2)15-11-16-19(23)18(20(24)25-8)14(3)26-22(16,7)17(12-15)27-28(9,10)21(4,5)6/h15-17H,1,11-12H2,2-10H3/t15-,16-,17-,22-/m0/s1
InChIKeyGUGWPSNSWQKMHD-DOWNOZBLSA-N
MW408.61 g/mol
LogP4.78
Rot. Bonds4

About methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate

methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate (PubChem CID 140847785) has the molecular formula C22H36O5Si and a molecular weight of 408.61 g/mol. Its IUPAC name is methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate
PubChem CID140847785
Molecular FormulaC22H36O5Si
Molecular Weight408.61 g/mol
Exact Mass408.23
IUPAC Namemethyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate
SMILESC=C(C)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)OC(C)=C(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C22H36O5Si/c1-13(2)15-11-16-19(23)18(20(24)25-8)14(3)26-22(16,7)17(12-15)27-28(9,10)21(4,5)6/h15-17H,1,11-12H2,2-10H3/t15-,16-,17-,22-/m0/s1
InChIKeyGUGWPSNSWQKMHD-DOWNOZBLSA-N
XLogP4.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate?
The IUPAC name of methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate (CID 140847785) is methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate.
What is the SMILES notation for methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate?
The canonical SMILES for methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate is C=C(C)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)OC(C)=C(C(=O)OC)C(=O)[C@@H]2C1.
What is the InChIKey of methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate?
The InChIKey is GUGWPSNSWQKMHD-DOWNOZBLSA-N. The full InChI is InChI=1S/C22H36O5Si/c1-13(2)15-11-16-19(23)18(20(24)25-8)14(3)26-22(16,7)17(12-15)27-28(9,10)21(4,5)6/h15-17H,1,11-12H2,2-10H3/t15-,16-,17-,22-/m0/s1.
What are the key properties of methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate?
methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate has a molecular weight of 408.61 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,8a-dimethyl-4-oxo-6-prop-1-en-2-yl-5,6,7,8-tetrahydro-4aH-chromene-3-carboxylate is sourced from PubChem (CID 140847785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).