(4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one

C25H36O5Si — CID 134872934

IUPAC(4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2OC[C@@]2(OCc2ccccc2)[C@H]2[C@H](O)C(=O)C=C[C@]12C
InChIInChI=1S/C25H36O5Si/c1-23(2,3)31(5,6)30-19-14-20-25(16-28-20,29-15-17-10-8-7-9-11-17)22-21(27)18(26)12-13-24(19,22)4/h7-13,19-22,27H,14-16H2,1-6H3/t19-,20?,21+,22-,24+,25-/m0/s1
InChIKeyNJIKVAWPKSZBTE-XTVPONHOSA-N
MW444.64 g/mol
LogP4.26
Rot. Bonds5

About (4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one

(4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one (PubChem CID 134872934) has the molecular formula C25H36O5Si and a molecular weight of 444.64 g/mol. Its IUPAC name is (4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one.

Molecular Properties

Compound Name(4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one
PubChem CID134872934
Molecular FormulaC25H36O5Si
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC Name(4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2OC[C@@]2(OCc2ccccc2)[C@H]2[C@H](O)C(=O)C=C[C@]12C
InChIInChI=1S/C25H36O5Si/c1-23(2,3)31(5,6)30-19-14-20-25(16-28-20,29-15-17-10-8-7-9-11-17)22-21(27)18(26)12-13-24(19,22)4/h7-13,19-22,27H,14-16H2,1-6H3/t19-,20?,21+,22-,24+,25-/m0/s1
InChIKeyNJIKVAWPKSZBTE-XTVPONHOSA-N
XLogP4.26
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one with MolForge

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Related Compounds

Baccatin Iii
CID 65366
10-deacetylbaccatin III
CID 154272
10-Desacetylbaccatin III
CID 125001
7-epi-10-Oxo-10-deacetyl Baccatin III
CID 5316369
[(1S,2S,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 9938327
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12,15-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 11410169
19-hydroxybaccatin III
CID 5318151
19-hydroxy-10-deacetylbaccatin III
CID 10370566
10-deacetyl-13-oxobaccatin III
CID 15227070
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10.0^{4,7]heptadec-13-en-2-yl] benzoate
CID 4357887
Baccatin V
CID 5321416
7-epi-10-Deacetylbaccatin III
CID 9872117

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one?
The IUPAC name of (4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one (CID 134872934) is (4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one.
What is the SMILES notation for (4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one?
The canonical SMILES for (4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one is CC(C)(C)[Si](C)(C)O[C@H]1CC2OC[C@@]2(OCc2ccccc2)[C@H]2[C@H](O)C(=O)C=C[C@]12C.
What is the InChIKey of (4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one?
The InChIKey is NJIKVAWPKSZBTE-XTVPONHOSA-N. The full InChI is InChI=1S/C25H36O5Si/c1-23(2,3)31(5,6)30-19-14-20-25(16-28-20,29-15-17-10-8-7-9-11-17)22-21(27)18(26)12-13-24(19,22)4/h7-13,19-22,27H,14-16H2,1-6H3/t19-,20?,21+,22-,24+,25-/m0/s1.
What are the key properties of (4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one?
(4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one has a molecular weight of 444.64 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8S,8aR,8bS)-4-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a-methyl-8b-phenylmethoxy-1,2a,3,4,8,8a-hexahydronaphtho[2,1-b]oxet-7-one is sourced from PubChem (CID 134872934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).