methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate

C40H58O8Si — CID 10628442

IUPACmethyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@H]1O[C@@H]2[C@@H](C)[C@H](C)[C@@]3(C[C@H](OCc4ccccc4)CO3)O[C@H]2[C@@H](OCc2ccccc2)[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H58O8Si/c1-27-29(3)40(23-32(26-45-40)43-24-30-17-12-10-13-18-30)47-38-36(44-25-31-19-14-11-15-20-31)28(2)35(48-49(8,9)39(4,5)6)33(46-37(27)38)21-16-22-34(41)42-7/h10-20,22,27-29,32-33,35-38H,21,23-26H2,1-9H3/b22-16+/t27-,28+,29-,32-,33-,35+,36-,37+,38-,40+/m0/s1
InChIKeyANGPKJGSBRMQRI-QDWXDMPLSA-N
MW694.98 g/mol
LogP7.86
Rot. Bonds11

About methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate

methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate (PubChem CID 10628442) has the molecular formula C40H58O8Si and a molecular weight of 694.98 g/mol. Its IUPAC name is methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate
PubChem CID10628442
Molecular FormulaC40H58O8Si
Molecular Weight694.98 g/mol
Exact Mass694.39
IUPAC Namemethyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@H]1O[C@@H]2[C@@H](C)[C@H](C)[C@@]3(C[C@H](OCc4ccccc4)CO3)O[C@H]2[C@@H](OCc2ccccc2)[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C40H58O8Si/c1-27-29(3)40(23-32(26-45-40)43-24-30-17-12-10-13-18-30)47-38-36(44-25-31-19-14-11-15-20-31)28(2)35(48-49(8,9)39(4,5)6)33(46-37(27)38)21-16-22-34(41)42-7/h10-20,22,27-29,32-33,35-38H,21,23-26H2,1-9H3/b22-16+/t27-,28+,29-,32-,33-,35+,36-,37+,38-,40+/m0/s1
InChIKeyANGPKJGSBRMQRI-QDWXDMPLSA-N
XLogP7.86
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.98
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate with MolForge

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Related Compounds

(2R,3S,4S,4'S,4aR,6S,7R,8R,9S,9aS)-6-[[(2R,3R)-3-ethenyloxiran-2-yl]methyl]-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-7-ol
CID 10554959
1-[(1R,3S,4'S,5R,6S,8R,9S,10S,11S,13R,14S,15S)-10-hydroxy-9,14,15-trimethyl-4',5-bis(phenylmethoxy)spiro[2,7,12-trioxatricyclo[9.4.0.03,8]pentadecane-13,2'-oxolane]-6-yl]propan-2-one
CID 11353846
methyl (E)-4-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-1,3-dioxan-4-yl]but-2-enoate
CID 11811274
[(2S,3S,5R,6R)-2,6-diacetyloxy-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxycyclohexyl] acetate
CID 10031871
methyl (E)-4-[(2R,3S,4aR,6S,8S,8aS)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-4,4a,6,7,8,8a-hexahydro-3H-pyrano[3,2-b]pyran-2-yl]but-2-enoate
CID 11966508
methyl (2R,3S,4R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 11060198
[(3aR,4S,6S,7S,7aS)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 24787028
tert-butyl 4-benzyl-5-(4-methoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70034626
(1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 102036233
methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate
CID 167710925
methyl (E)-3-[(2R,3R,4S,5R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]prop-2-enoate
CID 10940093
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate (CID 10628442) is methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate is COC(=O)/C=C/C[C@@H]1O[C@@H]2[C@@H](C)[C@H](C)[C@@]3(C[C@H](OCc4ccccc4)CO3)O[C@H]2[C@@H](OCc2ccccc2)[C@H](C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate?
The InChIKey is ANGPKJGSBRMQRI-QDWXDMPLSA-N. The full InChI is InChI=1S/C40H58O8Si/c1-27-29(3)40(23-32(26-45-40)43-24-30-17-12-10-13-18-30)47-38-36(44-25-31-19-14-11-15-20-31)28(2)35(48-49(8,9)39(4,5)6)33(46-37(27)38)21-16-22-34(41)42-7/h10-20,22,27-29,32-33,35-38H,21,23-26H2,1-9H3/b22-16+/t27-,28+,29-,32-,33-,35+,36-,37+,38-,40+/m0/s1.
What are the key properties of methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate?
methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate has a molecular weight of 694.98 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2R,3S,4S,4'S,4aR,6S,7R,8S,9S,9aS)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,8-trimethyl-4',9-bis(phenylmethoxy)spiro[3,4,4a,6,7,8,9,9a-octahydropyrano[3,2-b]oxepine-2,2'-oxolane]-6-yl]but-2-enoate is sourced from PubChem (CID 10628442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).