methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate

C22H34O6Si — CID 11069875

IUPACmethyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate
SMILESC=C(C)[C@@H]1CC(=O)[C@]2(C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]3(C)O[C@]23[C@@H]1O
InChIInChI=1S/C22H34O6Si/c1-13(2)14-12-15(23)21(18(25)26-7)16(27-29(8,9)19(3,4)5)10-11-20(6)22(21,28-20)17(14)24/h10-11,14,16-17,24H,1,12H2,2-9H3/t14-,16+,17+,20-,21+,22-/m0/s1
InChIKeyBFFYNEXRRSGGND-VRUKAZJFSA-N
MW422.59 g/mol
LogP3.16
Rot. Bonds4

About methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate

methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate (PubChem CID 11069875) has the molecular formula C22H34O6Si and a molecular weight of 422.59 g/mol. Its IUPAC name is methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate
PubChem CID11069875
Molecular FormulaC22H34O6Si
Molecular Weight422.59 g/mol
Exact Mass422.21
IUPAC Namemethyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate
SMILESC=C(C)[C@@H]1CC(=O)[C@]2(C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]3(C)O[C@]23[C@@H]1O
InChIInChI=1S/C22H34O6Si/c1-13(2)14-12-15(23)21(18(25)26-7)16(27-29(8,9)19(3,4)5)10-11-20(6)22(21,28-20)17(14)24/h10-11,14,16-17,24H,1,12H2,2-9H3/t14-,16+,17+,20-,21+,22-/m0/s1
InChIKeyBFFYNEXRRSGGND-VRUKAZJFSA-N
XLogP3.16
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate?
The IUPAC name of methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate (CID 11069875) is methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate.
What is the SMILES notation for methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate?
The canonical SMILES for methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate is C=C(C)[C@@H]1CC(=O)[C@]2(C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)C=C[C@]3(C)O[C@]23[C@@H]1O.
What is the InChIKey of methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate?
The InChIKey is BFFYNEXRRSGGND-VRUKAZJFSA-N. The full InChI is InChI=1S/C22H34O6Si/c1-13(2)14-12-15(23)21(18(25)26-7)16(27-29(8,9)19(3,4)5)10-11-20(6)22(21,28-20)17(14)24/h10-11,14,16-17,24H,1,12H2,2-9H3/t14-,16+,17+,20-,21+,22-/m0/s1.
What are the key properties of methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate?
methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate has a molecular weight of 422.59 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1aS,4R,4aS,7S,8R,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-1a-methyl-5-oxo-7-prop-1-en-2-yl-4,6,7,8-tetrahydronaphtho[1,8a-b]oxirene-4a-carboxylate is sourced from PubChem (CID 11069875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).