(1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione

C28H48O5Si — CID 71499450

IUPAC(1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@]1(C)[C@H]2C(=O)C=C(OC)[C@@](CC=C(C)C)(C[C@@H]1O)C2=O
InChIInChI=1S/C28H48O5Si/c1-10-34(11-2,12-3)33-26(6,7)15-13-16-27(8)22(30)19-28(17-14-20(4)5)23(32-9)18-21(29)24(27)25(28)31/h14,18,22,24,30H,10-13,15-17,19H2,1-9H3/t22-,24-,27+,28+/m0/s1
InChIKeySJOGFKGTKZDDHI-YRLQWRJRSA-N
MW492.77 g/mol
LogP6.37
Rot. Bonds12

About (1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione

(1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 71499450) has the molecular formula C28H48O5Si and a molecular weight of 492.77 g/mol. Its IUPAC name is (1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID71499450
Molecular FormulaC28H48O5Si
Molecular Weight492.77 g/mol
Exact Mass492.33
IUPAC Name(1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCC[Si](CC)(CC)OC(C)(C)CCC[C@@]1(C)[C@H]2C(=O)C=C(OC)[C@@](CC=C(C)C)(C[C@@H]1O)C2=O
InChIInChI=1S/C28H48O5Si/c1-10-34(11-2,12-3)33-26(6,7)15-13-16-27(8)22(30)19-28(17-14-20(4)5)23(32-9)18-21(29)24(27)25(28)31/h14,18,22,24,30H,10-13,15-17,19H2,1-9H3/t22-,24-,27+,28+/m0/s1
InChIKeySJOGFKGTKZDDHI-YRLQWRJRSA-N
XLogP6.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.77
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione (CID 71499450) is (1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione is CC[Si](CC)(CC)OC(C)(C)CCC[C@@]1(C)[C@H]2C(=O)C=C(OC)[C@@](CC=C(C)C)(C[C@@H]1O)C2=O.
What is the InChIKey of (1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is SJOGFKGTKZDDHI-YRLQWRJRSA-N. The full InChI is InChI=1S/C28H48O5Si/c1-10-34(11-2,12-3)33-26(6,7)15-13-16-27(8)22(30)19-28(17-14-20(4)5)23(32-9)18-21(29)24(27)25(28)31/h14,18,22,24,30H,10-13,15-17,19H2,1-9H3/t22-,24-,27+,28+/m0/s1.
What are the key properties of (1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione?
(1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 492.77 g/mol, XLogP of 6.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 71499450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).