[(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate

C34H54O8Si — CID 10841558

IUPAC[(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate
SMILESC=C[C@H](C)[C@@H](C[C@H](O[13CH3])[C@H]1O[C@]2(C[C@@H](OC(=O)c3ccccc3)[C@H](C)[C@H](CC=O)O2)C(C)(C)[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H54O8Si/c1-12-22(2)26(42-43(10,11)32(4,5)6)20-27(38-9)29-30(36)33(7,8)34(41-29)21-28(23(3)25(40-34)18-19-35)39-31(37)24-16-14-13-15-17-24/h12-17,19,22-23,25-30,36H,1,18,20-21H2,2-11H3/t22-,23+,25-,26+,27-,28+,29+,30-,34+/m0/s1/i9+1
InChIKeyLJMROMMBKXYAPP-XKKRKTIASA-N
MW619.88 g/mol
LogP6.33
Rot. Bonds12

About [(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate

[(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate (PubChem CID 10841558) has the molecular formula C34H54O8Si and a molecular weight of 619.88 g/mol. Its IUPAC name is [(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate
PubChem CID10841558
Molecular FormulaC34H54O8Si
Molecular Weight619.88 g/mol
Exact Mass619.36
IUPAC Name[(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate
SMILESC=C[C@H](C)[C@@H](C[C@H](O[13CH3])[C@H]1O[C@]2(C[C@@H](OC(=O)c3ccccc3)[C@H](C)[C@H](CC=O)O2)C(C)(C)[C@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H54O8Si/c1-12-22(2)26(42-43(10,11)32(4,5)6)20-27(38-9)29-30(36)33(7,8)34(41-29)21-28(23(3)25(40-34)18-19-35)39-31(37)24-16-14-13-15-17-24/h12-17,19,22-23,25-30,36H,1,18,20-21H2,2-11H3/t22-,23+,25-,26+,27-,28+,29+,30-,34+/m0/s1/i9+1
InChIKeyLJMROMMBKXYAPP-XKKRKTIASA-N
XLogP6.33
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.88
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate?
The IUPAC name of [(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate (CID 10841558) is [(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate.
What is the SMILES notation for [(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate?
The canonical SMILES for [(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate is C=C[C@H](C)[C@@H](C[C@H](O[13CH3])[C@H]1O[C@]2(C[C@@H](OC(=O)c3ccccc3)[C@H](C)[C@H](CC=O)O2)C(C)(C)[C@H]1O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate?
The InChIKey is LJMROMMBKXYAPP-XKKRKTIASA-N. The full InChI is InChI=1S/C34H54O8Si/c1-12-22(2)26(42-43(10,11)32(4,5)6)20-27(38-9)29-30(36)33(7,8)34(41-29)21-28(23(3)25(40-34)18-19-35)39-31(37)24-16-14-13-15-17-24/h12-17,19,22-23,25-30,36H,1,18,20-21H2,2-11H3/t22-,23+,25-,26+,27-,28+,29+,30-,34+/m0/s1/i9+1.
What are the key properties of [(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate?
[(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate has a molecular weight of 619.88 g/mol, XLogP of 6.33, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5R,7R,8R,9S)-2-[(1S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(113C)methoxy-4-methylhex-5-enyl]-3-hydroxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-7-yl] benzoate is sourced from PubChem (CID 10841558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).