tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate

C34H48O7 — CID 134982180

IUPACtert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate
SMILESCC(=C\C(=O)OC(C)(C)C)/C(C)=C/[C@@H]1O[C@H]1[C@@H]1CC[C@H]2O[C@@]3(CC[C@]2(C)O1)O[C@@H](COCc1ccccc1)C[C@@H]3C
InChIInChI=1S/C34H48O7/c1-22(23(2)18-30(35)41-32(4,5)6)17-28-31(37-28)27-13-14-29-33(7,39-27)15-16-34(40-29)24(3)19-26(38-34)21-36-20-25-11-9-8-10-12-25/h8-12,17-18,24,26-29,31H,13-16,19-21H2,1-7H3/b22-17+,23-18+/t24-,26+,27-,28-,29+,31-,33-,34+/m0/s1
InChIKeyFYWTXEDKGIKSKA-DBEIQMGNSA-N
MW568.75 g/mol
LogP6.44
Rot. Bonds8

About tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate

tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate (PubChem CID 134982180) has the molecular formula C34H48O7 and a molecular weight of 568.75 g/mol. Its IUPAC name is tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate
PubChem CID134982180
Molecular FormulaC34H48O7
Molecular Weight568.75 g/mol
Exact Mass568.34
IUPAC Nametert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate
SMILESCC(=C\C(=O)OC(C)(C)C)/C(C)=C/[C@@H]1O[C@H]1[C@@H]1CC[C@H]2O[C@@]3(CC[C@]2(C)O1)O[C@@H](COCc1ccccc1)C[C@@H]3C
InChIInChI=1S/C34H48O7/c1-22(23(2)18-30(35)41-32(4,5)6)17-28-31(37-28)27-13-14-29-33(7,39-27)15-16-34(40-29)24(3)19-26(38-34)21-36-20-25-11-9-8-10-12-25/h8-12,17-18,24,26-29,31H,13-16,19-21H2,1-7H3/b22-17+,23-18+/t24-,26+,27-,28-,29+,31-,33-,34+/m0/s1
InChIKeyFYWTXEDKGIKSKA-DBEIQMGNSA-N
XLogP6.44
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.75
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate with MolForge

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Related Compounds

tert-butyl (E,4R,5R)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,4-dimethylpent-2-enoate
CID 135545497
tert-butyl 3-[(5aS,6S,8S,9aR)-2,2,5a-trimethyl-8-(phenylmethoxymethyl)-4,5,6,8,9,9a-hexahydropyrano[4,3-d][1,3]dioxepin-6-yl]propanoate
CID 134938106
3-methyl-2-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-ol
CID 150125273
tert-butyl (E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enoate
CID 10937677
tert-butyl N-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 66622747
[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxymethyl]-2,3-dimethyl-5-phenylmethoxypentan-2-yl] carbamate
CID 151727457
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
tert-butyl (2S,6S)-2-(hydroxymethyl)-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 124656833
tert-butyl (4S,5S)-4-formyl-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11727798
(3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 11471925
lithium (Z)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-5-[(2S,3R)-3-(phenylmethoxymethyl)oxiran-2-yl]pent-2-en-3-olate
CID 101046817
2-[(4S,6S)-2,2-dimethyl-6-(phenylmethoxymethyl)-1,3-dioxan-4-yl]ethanol
CID 25058663

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate?
The IUPAC name of tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate (CID 134982180) is tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate.
What is the SMILES notation for tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate?
The canonical SMILES for tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate is CC(=C\C(=O)OC(C)(C)C)/C(C)=C/[C@@H]1O[C@H]1[C@@H]1CC[C@H]2O[C@@]3(CC[C@]2(C)O1)O[C@@H](COCc1ccccc1)C[C@@H]3C.
What is the InChIKey of tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate?
The InChIKey is FYWTXEDKGIKSKA-DBEIQMGNSA-N. The full InChI is InChI=1S/C34H48O7/c1-22(23(2)18-30(35)41-32(4,5)6)17-28-31(37-28)27-13-14-29-33(7,39-27)15-16-34(40-29)24(3)19-26(38-34)21-36-20-25-11-9-8-10-12-25/h8-12,17-18,24,26-29,31H,13-16,19-21H2,1-7H3/b22-17+,23-18+/t24-,26+,27-,28-,29+,31-,33-,34+/m0/s1.
What are the key properties of tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate?
tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate has a molecular weight of 568.75 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4E)-5-[(2S,3S)-3-[(2R,3'S,4aS,5'R,6S,8aR)-3',4a-dimethyl-5'-(phenylmethoxymethyl)spiro[3,4,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2,2'-oxolane]-6-yl]oxiran-2-yl]-3,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 134982180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).